smiles
stringlengths 8
834
| logS
float64 -11.48
2
| molecule_chembl_id
stringlengths 7
13
| assay_description
stringlengths 18
165
| MW
float64 78.1
5.11k
| LogP
float64 -23.67
12
| TPSA
float64 0
2.16k
| Complexity
float64 0
1
|
|---|---|---|---|---|---|---|---|
C[C@]1(CN2CCc3nc(-c4ccc(F)cc4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1
| -5.02641 |
CHEMBL4530636
|
Solubility of the compound in water at pH 6.5 by HPLC analysis
| 409.421 | 3.2018 | 86.32 | 0.333333 |
Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)oc2ccccc12
| -3.74232 |
CHEMBL567711
|
Aqueous solubility at pH 4.0
| 458.562 | 4.01462 | 78.68 | 0.37037 |
O=C(NO)c1cc2ccc(NCc3ccccc3)cc2s1
| -4.872691 |
CHEMBL245749
|
Aqueous solubility of the compound at pH 7.4
| 298.367 | 3.6324 | 61.36 | 0.0625 |
CC(C)c1nc(COC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
| -5.187226 |
CHEMBL434664
|
Solubility (buffer pH 4)
| 707.919 | 5.99 | 151.77 | 0.416667 |
Cl.Cl.N/C(=N\c1ccc(N)cc1)N1Cc2cccc3cccc(c23)C1
| -0.796231 |
CHEMBL537387
|
Aqueous solubility at room temperature
| 375.303 | 4.2276 | 67.64 | 0.105263 |
C[C@@H](c1ccc2nccn2c1)n1nnc2nc(O)c(-c3cnn(C)c3)nc21
| -4.256921 |
CHEMBL3360782
|
Solubility of the compound in aqueous buffer at pH 7.4 by HPLC method
| 361.369 | 1.5844 | 111.84 | 0.176471 |
Cc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cl
| -1.289307 |
CHEMBL4849331
|
Solubility of the compound at SGF by HPLC analysis
| 363.845 | 4.38502 | 54.88 | 0.235294 |
CC(C)n1cc(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)c(=O)n(C2(C(=O)N[C@H]3CC(=O)OC3O)CC2)c1=O
| -1.060481 |
CHEMBL4216115
|
Aqueous solubility of the compound in pH 7.4 buffered water after 24 hrs
| 599.604 | 1.7692 | 186.54 | 0.3 |
COc1ccc2c(c1)c(CC(=O)OCCOC(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1
| -6.601946 |
CHEMBL1765572
|
Aqueous solubility of the compound in 0.1 M phosphate buffer at pH 5.2 after 4 hrs by HPLC analysis
| 443.883 | 3.94902 | 83.83 | 0.26087 |
COc1ccc(CN[C@@H](C(=O)NC2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CSc2nnc(C)s2)C(C)(C)C)cc1
| -4.408935 |
CHEMBL65470
|
Solubility (phosphate-buffered saline, pH =7.4)
| 760.983 | 3.49942 | 174.8 | 0.410256 |
CC(Nc1c(NCCCCCC(=O)NO)c(=O)c1=O)C12CC3CC(CC(C3)C1)C2
| -1.619789 |
CHEMBL4244764
|
Solubility in pH 7.4 phosphate buffer solution at 100 uM after 24 hrs by HPLC method
| 403.523 | 2.7771 | 107.53 | 0.772727 |
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NCCCc3ccncc3)c3cc(Cl)ccc32)c(C)c1
| -5.391957 |
CHEMBL5189068
|
Equilibrium solubility of compound in water incubated for 24 hrs by UV-spectroscopy method
| 567.133 | 7.30824 | 74.33 | 0.264706 |
Cl.O=C(OCCCCN1CCOCC1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
| -1.597848 |
CHEMBL4066738
|
Aqueous solubility of the compound in water after 48 hrs by UV spectrophotometer
| 461.898 | 2.5642 | 113.37 | 0.347826 |
O=C1c2ccccc2C(=O)c2oc(C(=O)N3CCOCC3)cc21
| -3.790217 |
CHEMBL4450167
|
Aqueous solubility of the compound in water at 2 mg after 24 hrs by HPLC analysis
| 311.293 | 1.5274 | 76.82 | 0.235294 |
COC(=O)C1=C(C)NC(c2nccs2)=NC1(C)c1ccc(F)cc1
| -4.195898 |
CHEMBL4454522
|
Aqueous solubility in 50 mM phosphate buffer at pH 6.5 after overnight incubation by HPLC based lyophilized solubility assay
| 345.399 | 2.9944 | 63.58 | 0.235294 |
O=C(NCCCCCCNC(=O)NCC12CC3CC(CC(C3)C1)C2)NCC12CC3CC(CC(C3)C1)C2
| -4.30103 |
CHEMBL3263289
|
Solubility of the compound in sodium phosphate buffer at pH 7.4 after 24 hrs by LC/MS/MS analysis
| 498.756 | 5.578 | 82.26 | 0.933333 |
O=C(NOCCO)c1cc(CN2CCOC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
| -3.546682 |
CHEMBL1684495
|
Solubility in 50 mM phosphate buffer at pH 6.5 after 2 hrs
| 551.259 | 3.058 | 100.13 | 0.263158 |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)C(=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
| -5.154902 |
CHEMBL4863815
|
Solubility of the compound in bis-tris propane at pH 7.5 by UPLC analysis
| 4,766.372 | -19.99953 | 1,961.39 | 0.597156 |
Nc1nnc(CN(Cc2ccc(S(N)(=O)=O)cc2F)C(=O)CSc2cc(F)cc(F)c2Cl)o1
| -3.199098 |
CHEMBL4871142
|
Aqueous solubility of compound incubated for 90 mins under shaking condition
| 521.93 | 2.691 | 145.41 | 0.166667 |
Cc1ccc(CN(C)C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)cn1
| -2.893532 |
CHEMBL348102
|
Solubility (buffer pH 4)
| 680.85 | 4.96722 | 145.78 | 0.358974 |
C=C(NC(=O)C(=C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)C(=C)NC(=O)c1cscn1)C(N)=O
| -1.878952 |
CHEMBL3263749
|
Solubility of the compound in 0.1 M phosphate buffer after 48 hrs by spectrophotometer analysis
| 503.541 | -1.3726 | 192.69 | 0.285714 |
Cc1nccn1-c1cccc(OCCOS(N)(=O)=O)c1.Cl
| -0.466578 |
CHEMBL555738
|
Solubility in water at pH 5.0
| 333.797 | 1.20142 | 96.44 | 0.25 |
COc1ccccc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C
| -5.154902 |
CHEMBL3765257
|
Solubility of compound at pH 7
| 325.412 | 3.4567 | 49.05 | 0.368421 |
CC(C)Oc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C)CC1
| -3.69897 |
CHEMBL516758
|
Aqueous solubility of the compound
| 488.419 | 4.9231 | 83.72 | 0.333333 |
Cc1csc(-c2nc(C3CCC(=O)CC3)[nH]c2-c2ccc3ncsc3c2)n1
| -1.373358 |
CHEMBL2208000
|
Solubility of the compound by HPLC analysis
| 394.525 | 5.34502 | 71.53 | 0.3 |
CCNC(=O)Nc1nc2cc(-c3cccnc3)c(N[C@H]3CCOC3)nc2s1
| -3.818156 |
CHEMBL3263599
|
Aqueous solubility of the compound at pH 7.4
| 384.465 | 3.0955 | 101.06 | 0.333333 |
CC(C)CNCc1ccccc1S(=O)(=O)c1csc(S(N)(=O)=O)c1.Cl
| -1.965628 |
CHEMBL555588
|
Aqueous solubility (25 degree C)
| 424.997 | 2.3957 | 106.33 | 0.333333 |
COc1ccc(-c2ccc(NC(=O)c3cc4sc(NCCN5CCOCC5)nc4s3)cc2)nc1
| -6.394128 |
CHEMBL5268713
|
Solubility of the compound at pH 7.4
| 495.63 | 4.4248 | 88.61 | 0.291667 |
CS(=O)(=O)Nc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccccc32)c1
| -6 |
CHEMBL2420475
|
Aqueous solubility of the compound in buffer by turbidometric analysis
| 382.401 | 1.5503 | 113.92 | 0.055556 |
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
| -0.251298 |
CHEMBL154
|
Solubility of the compound in TPAB-LA1 solvent at 37 degC measured after 24 hrs by HPLC analysis
| 230.263 | 3.0365 | 46.53 | 0.214286 |
CCc1cc(C)cc(CC)c1-c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2
| -3.301593 |
CHEMBL1866631
|
Solubility in water at 25 degC
| 400.519 | 3.73172 | 62.46 | 0.565217 |
O=C(O)c1ccc(-c2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2)cc1
| -5.425969 |
CHEMBL3765559
|
Solubility of the compound in water by microplate reader analysis
| 399.368 | 5.0006 | 66.4 | 0.090909 |
COc1ccc(-c2ccc3ncc(-c4nnco4)c(NCCCN4CCOCC4)c3c2)cc1
| -4.200473 |
CHEMBL4463318
|
Aqueous solubility of the compound in pH 7.4 pION buffer at 200 uM measured after 18 hrs by UV spectrophotometric method
| 445.523 | 4.0946 | 85.54 | 0.32 |
CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4)ncn3)cccc2s1
| -4.864027 |
CHEMBL482411
|
Solubility in phosphate buffered saline at pH 7
| 431.399 | 4.9178 | 89.89 | 0.105263 |
NS(=O)(=O)C1N=NC(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC2N=NC(S(N)(=O)=O)S2)CC(=O)O)CC(=O)O)S1
| -1.267606 |
CHEMBL262651
|
Solubility in buffer at pH 5.5
| 721.779 | -4.512 | 349.58 | 0.722222 |
O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)C1
| -2.721267 |
CHEMBL4206855
|
Aqueous solubility of the compound
| 489.497 | 6.0214 | 62.3 | 0.178571 |
COc1ccc(-c2ccccc2CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cn1
| -3.901249 |
CHEMBL1631944
|
Solubility of the compound in water at pH 7.0 by HPLC
| 382.376 | 2.8397 | 101.54 | 0.263158 |
COc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCC4)cc3n2C)cn1
| -5.994681 |
CHEMBL2181641
|
Solubility in phosphate buffer at pH 7.2 after 24 hrs by shake flask method
| 592.696 | 6.2955 | 122.55 | 0.314286 |
COC(=O)Nc1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl
| -3.112993 |
CHEMBL132615
|
Solubility, determined in phosphate buffer at pH 7
| 363.204 | 4.48532 | 77 | 0.125 |
COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCN(C)CC1.Cl
| -4.221849 |
CHEMBL1744347
|
solubility was determined using free base at pH 7
| 496.414 | 4.6126 | 62.75 | 0.391304 |
O=C(Nc1ncns1)/C(=N/N1CCCC1)c1ccc(S(=O)(=O)C2CC2)cc1
| -4.721505 |
CHEMBL4649482
|
Aqueous solubility of the compound in sodium phosphate buffer at pH 6.5
| 405.505 | 1.9128 | 104.62 | 0.411765 |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
| -3.69897 |
CHEMBL4874471
|
Solubility of the compound in bis-tris propane at pH 6.5 by UPLC analysis
| 4,613.224 | -19.42856 | 1,922.59 | 0.625616 |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
| -3.69897 |
CHEMBL4860327
|
Solubility of the compound in lactate at pH 4 by UPLC analysis
| 4,399.003 | -18.51773 | 1,793.95 | 0.639175 |
C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
| -4.823909 |
CHEMBL3319490
|
Solubility of the compound in phosphate buffer at pH 7.4
| 457.481 | 2.6842 | 79.18 | 0.347826 |
C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)NCc3cccnc3)c2)c1)c1ccc2c(c1)OCCO2
| -6.638272 |
CHEMBL3666813
|
Solubility of the compound in phosphate buffer at pH 7.4 using solid sample at 23 degreeC
| 627.648 | 5.4017 | 116.6 | 0.235294 |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
| -3.69897 |
CHEMBL4877066
|
Solubility of the compound in lactate at pH 5 by UPLC analysis
| 4,390.036 | -18.35453 | 1,791.29 | 0.654639 |
Cn1c(=O)cc(NCCF)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21
| -4.086186 |
CHEMBL5081380
|
Solubility of the compound in HEPES buffer incubated for 20 hrs by quantitative - 1H-NMR analysis
| 415.812 | 3.28178 | 120.04 | 0.157895 |
O=C(O)c1cc(-c2ccc(-c3cc(CO)on3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
| -5.926377 |
CHEMBL4853466
|
Aqueous solubility of compound at pH 4.0
| 506.44 | 5.4656 | 114.27 | 0.076923 |
CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
| -4.156145 |
CHEMBL631
|
Solubility of the compound in phosphate buffered saline by UV spectrophotometry
| 341.451 | 3.2414 | 58.56 | 0.380952 |
CC(C)C(NC(=O)OCc1cnccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
| -4.236304 |
CHEMBL345121
|
Solubility (buffer pH 7.4)
| 654.768 | 4.1386 | 164.66 | 0.333333 |
CCCCCCCC(=O)NCc1ccc(/C=[N+](\[O-])C(C)(C)CNC(=O)[C@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)CO)cc1
| -0.113176 |
CHEMBL1171813
|
Solubility in water
| 687.784 | -2.2526 | 264.57 | 0.71875 |
Cc1nc2cc(NC(=O)c3cc4sc(N(C)CCO)nc4s3)ccc2o1
| -4.936149 |
CHEMBL5268032
|
Solubility of the compound at pH 7.4
| 388.474 | 3.48822 | 91.49 | 0.235294 |
O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1cccc3ccccc13)CC2
| -3.63058 |
CHEMBL2386079
|
Solubility of the compound in aqueous buffer at pH 4
| 384.435 | 4.0776 | 62.54 | 0.166667 |
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CSC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CSCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
| -3.571865 |
CHEMBL3108919
|
Aqueous equilibrium solubility of compound in phosphate buffer at pH 7.4 after 24 hrs by HPLC-UV analysis
| 999.314 | 2.6714 | 199.54 | 0.576923 |
COC(=O)c1ccc2[nH]c(C(F)(F)F)nc2c1
| -5.643481 |
CHEMBL1599463
|
Aqueous solubility of the compound
| 244.172 | 2.3683 | 54.98 | 0.2 |
CCOc1cc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc(Cl)c1O
| -6.39794 |
CHEMBL4225528
|
Solubility of the compound at pH 7.4 after 18 hrs by UV-spectroscopy
| 562.032 | 7.1618 | 65.04 | 0.344828 |
CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4c(C)cccc4C)nn3c2)cc1
| -3.404928 |
CHEMBL3927519
|
Solubility of the compound in in pH 8.1 buffer
| 439.515 | 5.17374 | 76.72 | 0.222222 |
NC(=O)c1cccc(NC(=O)c2cccc3ccccc23)c1
| -4.46288 |
CHEMBL4777162
|
Solubility of compound in water
| 290.322 | 3.191 | 72.19 | 0 |
Cc1cccc(NC(=N)c2ccc(-c3ccc(Cl)cc3)o2)c1.Cl
| -3.142696 |
CHEMBL539863
|
Aqueous solubility of the compound
| 347.245 | 5.76769 | 49.02 | 0.055556 |
O=C1C=C(c2ccc(O)c(O)c2)OC(c2cc(O)ccc2O)C1
| -2.63097 |
CHEMBL4757185
|
Water solubility of the compound at 1 mg incubated for 12 hrs under shaking condition by UV-HPLC analysis
| 314.293 | 2.5806 | 107.22 | 0.117647 |
COc1ccc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)cn1
| -4.886057 |
CHEMBL475044
|
Solubility at pH 7.4
| 428.492 | 4.7044 | 104.11 | 0.2 |
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
| -3.75721 |
CHEMBL374478
|
Aqueous solubility of compound by HPLC analysis
| 822.953 | 4.33542 | 220.15 | 0.534884 |
CCCCSc1nc(N(C)C)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
| -6.09691 |
CHEMBL517716
|
Solubility in Tris buffer at pH 8.0 by nephelometry
| 403.483 | 2.6254 | 83.88 | 0.368421 |
CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cccc(OCCCO)c2)c2cccnc21
| -4.767712 |
CHEMBL573970
|
Solubility at pH 7.4
| 585.749 | 7.0978 | 131.5 | 0.382353 |
CCc1nc(O)n(C(=O)Cc2ccccc2)c1C(=O)c1ccc(-n2ccnc2C)cc1
| -4.60206 |
CHEMBL279714
|
Solubility was measured in pH 7.4 phosphate buffer
| 414.465 | 3.75912 | 90.01 | 0.166667 |
C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)c1ccn(C)n1
| -4.187087 |
CHEMBL4217902
|
Aqueous solubility of the compound at pH 7.4 phosphate buffer using crystalline sample measured after 24 hrs by LC-UV analysis
| 474.569 | 3.0278 | 124.08 | 0.32 |
CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1
| -5.39794 |
CHEMBL2141887
|
Aqueous solubility of the compound at pH 7
| 431.295 | 5.8347 | 59.81 | 0.235294 |
COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCC4CCN(Cc5ccccc5)CC4)CC(=O)N23)cc1
| -3.127038 |
CHEMBL5275356
|
Aqueous solubility of compound
| 562.714 | 5.1637 | 68.88 | 0.371429 |
CSc1nc(N(C(=O)OCCN2CCN(C)CC2)c2cccc(Cl)c2)c2cnn(CCc3ccccc3)c2n1
| -4.9522 |
CHEMBL4059566
|
Aqueous solubility of compound at 1 mg after 24 hrs by UV/LC-MS analysis
| 566.131 | 4.9664 | 79.62 | 0.357143 |
c1csc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)nc3ccccc23)c1
| -6.318759 |
CHEMBL4534674
|
Equilibrium solubility of the compound in pH 7.4 phosphate buffer saline at 1 mg sonicated for 1 hr followed by 6 hrs incubation by shake flask method
| 417.538 | 4.8836 | 62.31 | 0.217391 |
Cn1cnc(COC(=O)N[C@H]2CCc3c2c(Cl)n(C)c3C(=O)Nc2ccc(F)c(Cl)c2)n1
| -5.30103 |
CHEMBL5206153
|
Aqueous solubility of compound at pH 7.4
| 481.315 | 3.7655 | 103.07 | 0.3 |
Cn1ccc(Nc2ncnc3ccc(Oc4c(Cl)cccc4S(C)(=O)=O)cc23)n1
| -5.552842 |
CHEMBL574884
|
Aqueous solubility of the compound
| 429.889 | 3.9561 | 99 | 0.105263 |
NS(=O)(=O)c1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1
| -6.420216 |
CHEMBL4529354
|
Equilibrium solubility of the compound in pH 7.4 phosphate buffer saline at 1 mg sonicated for 1 hr followed by 6 hrs incubation by shake flask method
| 395.444 | 3.2259 | 123.14 | 0.052632 |
CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)ccnc3F)cc2F)c1=O
| -4.21467 |
CHEMBL5207423
|
Solubility of compound at pH 7 by HPLC analysis
| 502.4 | 2.50472 | 124.16 | 0.35 |
Oc1ccc(NCc2ccccc2OCc2ccccc2)cc1
| -5.443444 |
CHEMBL1465049
|
Solubility of the compound in phosphate buffer by chemiluminescence of total nitrogen contents
| 305.377 | 4.5833 | 41.49 | 0.1 |
CC(C)COc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
| -3.47237 |
CHEMBL2048870
|
Equilibrium solubility of the compound in phosphate buffer after 24 hrs at pH 7.4
| 375.494 | 2.9728 | 84.66 | 0.473684 |
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12
| -5.431798 |
CHEMBL397237
|
Solubility of the compound in 0.1 M phosphate buffer at pH 7.4 after overnight incubation by HPLC analysis
| 383.449 | 3.0317 | 96.95 | 0.266667 |
Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/c1ccc(CN2CCOCC2)cc1.Cl
| -5.69897 |
CHEMBL1683976
|
Aqueous solubility of the compound at pH 6.8
| 581.519 | 7.32452 | 59.51 | 0.225806 |
COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(OC(=O)C[C@H](C)N)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24.O=C(O)C(F)(F)F
| -2.98907 |
CHEMBL4798836
|
Solubility of the compound in water
| 719.659 | 0.8728 | 235.28 | 0.6875 |
C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
| -3.639493 |
CHEMBL850
|
Aqueous solubility
| 392.406 | 2.0816 | 100.59 | 0.473684 |
COc1cc(/C=C2\CC/C(=C\c3ccc(OCCCN4CCCCC4)c(OC)c3)C2=O)ccc1OCCCN1CCCCC1
| -5.166343 |
CHEMBL3735255
|
Solubility of compound in solution containing equal volume of methanol and water
| 602.816 | 7.0433 | 60.47 | 0.540541 |
O=C([C@@H]1CCCN1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
| -4.30103 |
CHEMBL495535
|
Aqueous solubility of the compound
| 545.605 | 2.5595 | 112.65 | 0.434783 |
COc1ccc2c(c1)cn1c3ccc(O)cc3[nH]c(=N)c21
| -1.659556 |
CHEMBL3416415
|
Solubility in water at 25 degC sonicated for 10 mins by HPLC method
| 279.299 | 2.76747 | 73.51 | 0.0625 |
CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cc1
| -5.407584 |
CHEMBL3353347
|
Aqueous solubility at pH 7.4
| 434.543 | 5.1723 | 61.02 | 0.214286 |
C[C@@H]1CCN(c2cc(-c3ccccc3)ccn2)C[C@H]1c1cc(C(F)F)nc2ncnn12
| -5.39794 |
CHEMBL4741218
|
Solubility in pH 7.4 buffer
| 420.467 | 4.7539 | 59.21 | 0.304348 |
CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccccc1F)(C3)C2
| -4.187087 |
CHEMBL4649528
|
Solubility of compound in pH 7.4 sodium phosphate buffer
| 316.42 | 4.6962 | 41.13 | 0.631579 |
O=c1cc(-c2ccc(Cl)cc2Cl)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
| -4 |
CHEMBL1290150
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4
| 453.373 | 5.2568 | 43.06 | 0.25 |
COc1ccc(C[C@H](NC(=O)N2CCN(C)CC2)C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
| -2.316768 |
CHEMBL140721
|
Compound was evaluated for the solubility at pH 7.4
| 700.947 | 2.9704 | 156.36 | 0.666667 |
CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1cccc2ccoc12.Cl
| -1.581864 |
CHEMBL3814424
|
Aqueous solubility of the compound by HPLC method
| 381.825 | 6.0186 | 16.38 | 0.2 |
C[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)N[C@H]4CC[C@@H](NC(=O)c5cc6ccccn6n5)CC4)c3)cc2)C[C@H](C)N1
| -3.236572 |
CHEMBL3288010
|
Aqueous solubility of the compound at pH 7.4
| 675.809 | 5.9809 | 112.89 | 0.333333 |
Cc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C#N)c(C(C)C)c3)ccnc2[nH]1
| -6 |
CHEMBL4128459
|
Solubility of the compound in pH 7.4 phosphate buffer saline after 1 hr by chemiluminescence nitrogen detection method
| 450.586 | 6.0326 | 64.94 | 0.310345 |
C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
| -6.236579 |
CHEMBL218650
|
Aqueous solubility of compound at pH7 for 4 hrs by HPLC analysis
| 534.491 | 4.9678 | 101.12 | 0.4 |
C[C@@H](N1CCc2nc(-c3cncnc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.O=S(=O)(O)O
| -0.722097 |
CHEMBL3261877
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4
| 567.6 | 2.1516 | 167.45 | 0.318182 |
CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
| -5.160324 |
CHEMBL231813
|
Aqueous solubility of the compound
| 679.863 | 2.4459 | 179.56 | 0.722222 |
CCc1c2c(nc3ccc(OC(=O)NCCOCc4cn(CCO[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
| -2.481025 |
CHEMBL5274830
|
Solubility of the compound in water
| 766.761 | -0.6448 | 259.07 | 0.5 |
Nc1ccn([C@@H]2O[C@H](COP3(=O)OCC[C@@H](c4ccncc4)O3)[C@@H](O)[C@@H]2O)c(=O)n1
| -1.265399 |
CHEMBL218922
|
Aqueous solubility in citrate buffer at pH 4
| 440.349 | 0.1426 | 168.25 | 0.470588 |
NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
| -4.606755 |
CHEMBL273348
|
Solubility (at pH 7.4)
| 404.348 | 2.0386 | 101.45 | 0.210526 |
CN1CCN(CCc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
| -4.301453 |
CHEMBL514248
|
Aqueous solubility of compound in at pH 7.4 by high throughput assay
| 560.546 | 6.2629 | 57.18 | 0.321429 |
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
| -5.722362 |
CHEMBL103667
|
Solubility at pH 7.4
| 527.669 | 5.98642 | 80.65 | 0.354839 |
CN1CCC=C(c2nsnc2OCCCCCCCCCCCCOc2nsnc2C2=CCCN(C)C2)C1
| -1.447804 |
CHEMBL142538
|
Solubility in deionized water.
| 560.834 | 6.1862 | 76.5 | 0.714286 |
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