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
|
|---|---|---|---|---|---|---|---|
CC(C)(C)C(=O)Nc1ccc(N2CCN(Cc3ccc(F)cc3)CC2)c(Cl)c1
| -5.305275 |
CHEMBL1288015
|
Aqueous solubility of the compound
| 403.929 | 4.7859 | 35.58 | 0.409091 |
COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCCCC3)cc1.Cl
| -1.947238 |
CHEMBL3827961
|
Solubility of the compound in water at 10 mg measured after 24 hrs by HPLC method
| 371.952 | 5.5311 | 12.47 | 0.391304 |
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cccnc1
| -4.080922 |
CHEMBL2391555
|
Aqueous solubility of the compound at 10 mM in phosphate buffer by LC-MS analysis
| 374.466 | 2.5779 | 91.4 | 0.333333 |
CCCN1CCN(c2ccc(C(=O)CCN(C)C)cc2)CC1
| -3.619789 |
CHEMBL560310
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 303.45 | 2.353 | 26.79 | 0.611111 |
COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3c(c2)N(CCNC(C)=O)CCC3)cc1
| -3.686022 |
CHEMBL1276275
|
Aqueous solubility of the compound at pH 6.6 buffer
| 601.788 | 5.2319 | 81.29 | 0.472222 |
COc1cc(N(c2ccccc2)c2ccccc2)ccc1/C=C(\C#N)C(=O)[O-].[Na+]
| -5.593718 |
CHEMBL3582423
|
Solubility in water
| 392.39 | 0.82588 | 76.39 | 0.043478 |
COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C
| -4.987163 |
CHEMBL4092609
|
Aqueous solubility of the compound at pH 7.2
| 471.579 | 3.9809 | 104.81 | 0.333333 |
CC(C)CC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1
| -4.69897 |
CHEMBL2047299
|
Solubility of the compound in phosphate buffered saline
| 375.266 | 4.686 | 58.2 | 0.222222 |
COc1ncc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cc1C
| -4.581274 |
CHEMBL4776412
|
Aqueous solubility of the compound at pH 6.8 after 4 hrs by HPLC-UV analysis
| 419.437 | 4.35482 | 95.7 | 0.173913 |
NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NC/C=C/c3ccccc3)cc2)n1
| -3.645892 |
CHEMBL276908
|
Solubility at pH 7.4
| 581.673 | 4.7103 | 149.44 | 0.242424 |
C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccncc2C#N)cn1
| -3.920819 |
CHEMBL3218816
|
Solubility in aqueous phosphate buffer at pH 7.4 after 24 hrs at 25 degC
| 446.393 | 2.43918 | 117.09 | 0.368421 |
Cc1nc(NC(=O)N2CCC[C@@]2(C)C(N)=O)sc1-c1csc(C(C)(C)C)n1
| -5.30103 |
CHEMBL3608924
|
Aqueous solubility of the compound at pH 6.8 by high throughput equilibrium method
| 407.565 | 3.74422 | 101.21 | 0.555556 |
CC(C)n1cc(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)c(=O)n(CC(=O)N[C@H]2CC(=O)OC2O)c1=O
| -2.080922 |
CHEMBL4203893
|
Aqueous solubility of the compound in pH 7.4 buffered water after 24 hrs
| 573.566 | 1.2801 | 186.54 | 0.25 |
CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21
| -3.822538 |
CHEMBL602894
|
Equilibrium solubility in 0.5% methylcellulose/2% Tween-80 in water
| 531.653 | 4.605 | 84.1 | 0.419355 |
N#Cc1c(NCc2ccccc2)ccnc1Cl
| -4.221849 |
CHEMBL1727323
|
Aqueous solubility of the compound
| 243.697 | 3.21878 | 48.71 | 0.076923 |
Cc1nc2cc(NC(=O)c3cc4sc(N5CCC(CO)CC5)nc4s3)ccc2o1
| -5.692471 |
CHEMBL5279170
|
Solubility of the compound at pH 7.4
| 428.539 | 4.26842 | 91.49 | 0.35 |
CCOC(=O)C1=C(C)NC(=O)NC1c1cc(/C=N/NC(=O)Nc2cccc(OC)c2)c(O)c(C(C)(C)C)c1
| -4.522879 |
CHEMBL4215011
|
Aqueous solubility of the compound in triple distilled water at 1 to 1000 uM after 2 hrs by nephelometric method
| 523.59 | 4.0449 | 150.38 | 0.333333 |
FC(F)(F)c1ccc(Nc2nc(CN3CCCC3)nc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
| -4.315951 |
CHEMBL457843
|
Aqueous solubility of compound in at pH 7.4 by high throughput assay
| 517.477 | 7.0688 | 53.94 | 0.269231 |
COc1ccc(NC(=S)N[C@@H](CC(C)C)C(=O)N[C@H]2CCOC2O)cc1
| -2.201281 |
CHEMBL378465
|
Aqueous solubility at pH 7 at 25 degreeC
| 381.498 | 1.6198 | 91.85 | 0.555556 |
Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(-c5cnc(N)nc5)cc4)CCC3)cc21
| -5.82372 |
CHEMBL1778610
|
Aqueous solubility of the compound in phosphate buffer at pH 7.2 after 24 hrs by shake flask method
| 599.739 | 6.6184 | 127.82 | 0.305556 |
O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCOCC3)c2c1
| -3.618803 |
CHEMBL606202
|
Equilibrium solubility at pH 7.2 with amorphous solid after 24 hrs by shake flask method
| 436.508 | 4.506 | 84.91 | 0.44 |
CC(=O)NC(C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
| -5.39794 |
CHEMBL2335895
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 by HPLC-UV analysis
| 383.455 | 4.6325 | 79.8 | 0.130435 |
CC(=O)Nc1cc(Nc2cc(Nc3cn(CCN4CCOCC4)cn3)n3ncc(C#N)c3n2)ccc1C
| -3.920819 |
CHEMBL2409193
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs
| 500.567 | 2.8837 | 137.43 | 0.32 |
COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4c(C)noc4C)oc3C)cc2)c(C)c1
| -3.407024 |
CHEMBL3260770
|
Solubility of the compound in 0.1 M phosphate buffer/0.15 M KCl at pH 7.4 after 24 hrs
| 510.568 | 4.87458 | 120.87 | 0.230769 |
COc1ccc(-n2cnc3cnc(-c4ccccc4)cc32)cc1OC
| -4.552842 |
CHEMBL4878764
|
Aqueous solubility of compound
| 331.375 | 4.1047 | 49.17 | 0.1 |
CC1=C(C(C)(C)CC(=O)N(C)c2ccc(COC(=O)N3c4ccc(N(C)C)cc4Sc4cc(N(C)C)ccc43)cc2)C(=O)c2ccccc2C1=O
| -5.033966 |
CHEMBL5073784
|
Water solubility of compound by HPLC analysis
| 702.877 | 8.5329 | 90.47 | 0.268293 |
CCNC(=O)Nc1nc2cc(-c3cc(C)n(C)c(=O)c3)c(OCC3CCOC3)nc2s1
| -5.30103 |
CHEMBL3263616
|
Aqueous solubility of the compound at pH 7.4
| 443.529 | 2.92212 | 107.37 | 0.428571 |
Cc1c2c(n3c1CCN(C(=O)[C@@H](O)C(C)C)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
| -4.241123 |
CHEMBL1807813
|
Aqueous solubility of the compound at pH 7.4
| 522.69 | 3.87782 | 117.66 | 0.566667 |
COc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
| -5.610118 |
CHEMBL4792737
|
Aqueous solubility of the compound in pH 7.4
| 407.491 | 4.2074 | 51.91 | 0.26087 |
COc1nc(-c2ncccc2C)cc(-c2ccc(F)cc2)c1C#N
| -7.886057 |
CHEMBL5079537
|
Aqueous solubility of the compound at pH 7
| 319.339 | 4.1384 | 58.8 | 0.105263 |
Cc1nsc(Nc2ncnc3ccc(Oc4c(F)cccc4S(C)(=O)=O)cc23)n1
| -4.167491 |
CHEMBL575904
|
Aqueous solubility of the compound
| 431.474 | 3.86822 | 106.96 | 0.111111 |
N=C(N)NCCC[C@H](N)C(=O)O.N=C(N)NCCC[C@H](N)C(=O)O.O=C1OC(COP(=O)(O)O)CN1c1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)cn1
| -0.602976 |
CHEMBL2323200
|
Aqueous solubility of the compound
| 841.773 | -1.41526 | 418.63 | 0.46875 |
Cc1cc(Oc2ccc(CC(=O)N3CCOCC3C(=O)O)cc2)ccc1C#N
| -3 |
CHEMBL4648660
|
Solubility in PH 7.4 buffer by 1D 1H qNMR analysis
| 380.4 | 2.5135 | 99.86 | 0.285714 |
CN1CCN(CCCn2c3ccc(O)cc3c3c4c(c(-c5ccccc5)cc32)C(=O)NC4=O)CC1
| -4.223604 |
CHEMBL453347
|
Aqueous solubility of the compound
| 468.557 | 3.6882 | 77.81 | 0.285714 |
C[C@@](CCN1Cc2cc(C#CC#CC3(CN)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
| -2.894049 |
CHEMBL4473223
|
Solubility of compound at pH 7 incubated for 24 hrs by LC/UV analysis
| 432.502 | 0.0644 | 134.73 | 0.5 |
CC(C)c1nc(CN(C)C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)co1
| -4.525905 |
CHEMBL346019
|
Solubility (buffer pH 7.4)
| 704.894 | 5.4367 | 158.92 | 0.432432 |
Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
| 1.68036 |
CHEMBL2031465
|
Aqueous solubility of the compound at pH 7.4
| 417.513 | 2.33812 | 70.47 | 0.375 |
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N/C(C)=N/O)C1
| -1.638272 |
CHEMBL3120195
|
Solubility of the compound in phosphate buffer saline at pH 7.4 after 20 mins by HPLC analysis
| 369.462 | 1.7239 | 109.25 | 0.722222 |
CN(C)CCn1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
| -4.142668 |
CHEMBL3352845
|
Solubility in 1% DNSO/buffer at pH 7.4 after 24 hrs by HPLC analysis
| 492.971 | 4.1801 | 109.11 | 0.166667 |
CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C2CCCC2)no1
| -3.633642 |
CHEMBL3353865
|
Solubility of the compound in pH 7.4 buffer after 16 to 18 hrs by UV spectrophotometry
| 305.422 | 3.3176 | 58.37 | 0.764706 |
O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(CC2CCCCC2)CC1
| -5.920819 |
CHEMBL4224981
|
Solubility of the compound at pH 7.4 after 18 hrs by UV-spectroscopy
| 473.583 | 6.7842 | 35.58 | 0.518519 |
CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
| -5.058533 |
CHEMBL1651842
|
Solubility of the compound in water
| 400.499 | 2.7064 | 86.74 | 0.25 |
CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3cnc(O)nc3O)cc21
| -3.420433 |
CHEMBL100159
|
Aqueous solubility (pH 7)
| 526.578 | 4.2604 | 126.37 | 0.148148 |
Cc1cc2cc(C#N)ccc2c(C)c1Nc1ncnc(Nc2ccc(C#N)cc2)n1
| -4.134781 |
CHEMBL3622392
|
Aqueous solubility of compound in pH 6.5 solution by shake flask method
| 391.438 | 4.8722 | 110.31 | 0.086957 |
Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)n2)n1C(C)C
| -5.045757 |
CHEMBL477567
|
Aqueous solubility at pH 7.4
| 455.588 | 3.05462 | 96.25 | 0.409091 |
CC(C)(C)c1nc(CCCCCC#N)c2c(N)c(C#N)c(N)nc2n1
| -5.221849 |
CHEMBL3632774
|
Aqueous solubility of the compound in 0.1 M phosphate buffer after 18 hrs
| 337.431 | 2.98486 | 138.29 | 0.5 |
CC(C)N1CCC(NC2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1
| -3.420216 |
CHEMBL4288865
|
Aqueous solubility of the compound in pH 7.4 buffer by UV/Vis spectroscopic analysis
| 434.603 | 5.4052 | 34.3 | 0.481481 |
C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
| -1.035876 |
CHEMBL3813813
|
Solubility of the compound in water at 40 mg sonicated for 15 mins at 25 degC measured after 5 hrs
| 1,064.392 | 2.66861 | 387.54 | 0.773585 |
CCCn1c2cc(OCCC(C)C)ccc2c2cc[n+](CC(C)C)c(C)c21.[Br-]
| -3.373834 |
CHEMBL3415685
|
Aqueous solubility of the compound
| 447.461 | 2.88532 | 18.04 | 0.541667 |
Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccsc4)cc3)cc2n(C)c1=O
| -4.280827 |
CHEMBL513681
|
Solubility in water
| 410.455 | 3.0425 | 98.12 | 0.15 |
CCCC[S+]([O-])c1sc2nc(-c3nccn3C)nc(-c3ccccc3)c2c1N
| -3.763171 |
CHEMBL4077682
|
Aqueous solubility of compound in pH 7 citrate buffer using amorphous form after 16 hrs by LC-MS/MS analysis
| 411.556 | 4.2487 | 92.68 | 0.25 |
Cc1ncc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1
| -3.329058 |
CHEMBL1760441
|
Aqueous solubility of the compound
| 324.266 | 1.47232 | 102.48 | 0.230769 |
O[C@H]1CC[C@H](Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)CC1
| -3.542118 |
CHEMBL4552534
|
Aqueous solubility of compound
| 453.587 | 4.5886 | 82.96 | 0.458333 |
CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnc4n3CCCC4)c(Cl)cn2)C1
| -3.221849 |
CHEMBL4789009
|
Solubility of compound in phosphate buffer at pH 7.4 using dried form of sample
| 415.925 | 3.5682 | 88.91 | 0.52381 |
C[C@@H]1COc2ccc(OC(F)F)cc2[C@H](C)N1C(=O)c1ccc(Cl)cc1
| -4.377723 |
CHEMBL1911750
|
Aqueous solubility of the compound
| 381.806 | 4.9257 | 38.77 | 0.315789 |
CC1CCCN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)C1
| -3.897019 |
CHEMBL248503
|
Aqueous solubility of the compound
| 394.447 | 3.32138 | 78.99 | 0.444444 |
CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ccn(CC(F)(F)F)c5n4)cc3)cc2)CC1
| -5.813385 |
CHEMBL1092401
|
Solubility at pH 7.4
| 650.706 | 5.3074 | 107.86 | 0.393939 |
CNC(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)c(C)n1
| -4.721246 |
CHEMBL4847216
|
Solubility of compound in phosphate buffer at pH 7.4 measured after 24 hrs by LC-MS/MS analysis
| 460.469 | 2.73422 | 121.89 | 0.208333 |
OCN(CC(F)(F)F)c1nc(N(CO)CC(F)(F)F)nc(N(CO)CC(F)(F)F)n1
| -4.187777 |
CHEMBL334725
|
Aqueous solubility was determined
| 462.273 | 0.8271 | 109.08 | 0.75 |
CS(=O)(=O)NCCCCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
| -3.771983 |
CHEMBL396759
|
Solubility in sodium phosphate buffer at pH 7
| 443.654 | 3.1608 | 96.53 | 0.954545 |
CC(C)Oc1cc(F)c(CO[C@H]2CC[C@@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c(F)c1
| -3.90309 |
CHEMBL242026
|
Solubility in sodium phosphate buffer at pH 7.4
| 476.608 | 5.8478 | 59.59 | 0.740741 |
CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2
| -4.780995 |
CHEMBL44183
|
Aqueous solubility at pH 4.0
| 374.444 | 3.1298 | 67.23 | 0.227273 |
CC(NC(=S)Nc1cccc(F)c1)C12CC3CC(CC(C3)C1)C2
| -4.455932 |
CHEMBL4126795
|
Aqueous solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4
| 332.488 | 4.717 | 24.06 | 0.631579 |
COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
| -2.417425 |
CHEMBL454575
|
Aqueous solubility of the compound after 1 hrs by HPLC-UV method
| 478.494 | 1.0701 | 136.3 | 0.416667 |
CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NCc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4
| -4.496963 |
CHEMBL3799042
|
Solubility in water at pH 7 by UV-vis spectrophotometric analysis
| 942.072 | 6.49942 | 255.43 | 0.45098 |
COC(=O)C1=C(COCC(F)(F)F)NC(c2nccs2)=NC1(C)c1ccc(F)cc1
| -4.368064 |
CHEMBL4467072
|
Aqueous solubility in 50 mM phosphate buffer at pH 6.5 after overnight incubation by HPLC based lyophilized solubility assay
| 443.422 | 3.5534 | 72.81 | 0.315789 |
CCC(=O)N1CCN(C(=O)N2CCCC[C@H]2C(=O)Nc2cc(C(C)(C)C)on2)CC1
| -3.79025 |
CHEMBL3354549
|
Solubility in pH 6.8 buffer by UPLC method
| 419.526 | 2.4393 | 98.99 | 0.714286 |
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4ccccc4)nn3c2)c1F
| -5.673472 |
CHEMBL2030242
|
Aqueous solubility of the compound at pH 6.5
| 471.489 | 4.0785 | 105.46 | 0.136364 |
NS(=O)(=O)c1nnc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)s1
| -1.207608 |
CHEMBL94836
|
Solubility in pH 7.4 Buffer, at 25 Degree C
| 410.327 | 0.6818 | 132.11 | 0 |
Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
| -5.39794 |
CHEMBL562318
|
Aqueous solubility of the compound at pH 7
| 392.462 | 5.2763 | 52.83 | 0.08 |
COc1ccc2c(c1)NC(=O)CN2c1nc(N2CCC(F)(F)C2)nc2ccccc12
| -5.951519 |
CHEMBL4065653
|
Aqueous solubility of the compound at pH 7.4 by HPLC-UV method
| 411.412 | 3.574 | 70.59 | 0.285714 |
COc1ccc(OCC2c3sccc3CCN2C(=O)c2cccc(Cl)c2)cc1
| -4.337242 |
CHEMBL4634906
|
Aqueous solubility of the compound at pH 7.4 after 30 mins by nephelometric analysis
| 413.926 | 5.2287 | 38.77 | 0.227273 |
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CC[C@H](N)C1
| -3.229148 |
CHEMBL3810252
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 incubated for 24 hrs by LC/MS/MS method
| 431.504 | 2.41468 | 136.4 | 0.363636 |
CC(C)C(NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cncnc1
| -4.639996 |
CHEMBL347882
|
Solubility (buffer pH 7.4)
| 654.768 | 4.1386 | 164.66 | 0.333333 |
CCN1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)CC1
| -3.655608 |
CHEMBL599401
|
Solubility at pH 7.0
| 355.446 | 0.9708 | 101.96 | 0.555556 |
CC(C)c1ccc(C2(C(F)(F)F)N=N2)cc1O
| -3.732828 |
CHEMBL1214140
|
Solubility of the compound in water
| 244.216 | 3.6965 | 44.95 | 0.454545 |
Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O
| -5.30103 |
CHEMBL274654
|
Aqueous solubility in pH 5.5 phosphate buffer at 120 uM after 24 hrs by HPLC method
| 310.353 | 3.14144 | 82.19 | 0.222222 |
COc1ccc2c(c1)c(CC(=O)OCOC(=O)C(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
| -6.749605 |
CHEMBL1765570
|
Aqueous solubility of the compound in 0.1 M citric acid buffer at pH 3 after 4 hrs by HPLC analysis
| 471.937 | 4.93272 | 83.83 | 0.32 |
CC(NC(=O)NCCCCCCCCNC(=O)NC(C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
| -5 |
CHEMBL3263297
|
Solubility of the compound in sodium phosphate buffer at pH 7.4 after 24 hrs by LC/MS/MS analysis
| 554.864 | 7.1352 | 82.26 | 0.941176 |
CC(C)S(=O)(=O)NC(=O)c1cccc(NC(=O)NC2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)c1
| -2.862887 |
CHEMBL75536
|
Solubility at a pH 7.4
| 539.658 | 3.6482 | 137.04 | 0.407407 |
CCN(CC)CCCCOC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.Cl
| -1.537921 |
CHEMBL4077725
|
Aqueous solubility of the compound in water after 48 hrs by UV spectrophotometer
| 447.915 | 3.5738 | 104.14 | 0.347826 |
O=c1cc(-c2ccc(OCCCN3CCOCC3)cc2)oc2cc(O)c(O)c(O)c12
| -4.683924 |
CHEMBL3634655
|
Solubility of compound in water at 0.1 to 10 ug/ml by UV spectrophotometry
| 413.426 | 2.6779 | 112.6 | 0.318182 |
C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1OC
| -2.67316 |
CHEMBL4297502
|
Solubility of compound at pH 7
| 513.554 | 3.77457 | 167.49 | 0.178571 |
Cl.NS(=O)(=O)OCCOc1cccc(-n2ccnc2)c1
| -2.328746 |
CHEMBL541599
|
Solubility in water at pH 5.0
| 319.77 | 0.893 | 96.44 | 0.181818 |
O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
| -4.744727 |
CHEMBL6246
|
Aqueous solubility of compound assessed as Cmax incubated for 3 days by UV spectrophotometer based shake-flask method
| 302.194 | 1.3128 | 141.34 | 0 |
Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
| -4.079651 |
CHEMBL165
|
Aqueous solubility of compound at pH 7.4
| 228.247 | 2.9738 | 60.69 | 0 |
O=c1cc(-c2ccccc2O)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2[nH]1
| -5.39794 |
CHEMBL5094049
|
Solubility in water
| 405.763 | 4.7344 | 70.39 | 0.052632 |
CC1(COC(=O)Nc2ccc(OC(F)(F)F)cc2)CCn2cc([N+](=O)[O-])nc2O1
| -4.578026 |
CHEMBL4791889
|
Aqueous solubility of the compound at pH 7 sonicated for 15 mins by HPLC analysis
| 416.312 | 3.4798 | 117.75 | 0.375 |
COc1ccc(CC(=O)N2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)cc1
| -5.271703 |
CHEMBL3397351
|
Aqueous solubility of the compound by HPLC method
| 508.478 | 3.4834 | 105.88 | 0.318182 |
COC(=O)c1cc(OC(=O)c2ccc(OC)c(O)c2)c(OC)cc1CCN(C)C
| -0.6302 |
CHEMBL593123
|
Solubility at pH 7.4
| 403.431 | 2.5193 | 94.53 | 0.333333 |
CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
| -5.21467 |
CHEMBL1483
|
Aqueous solubility of compound at pH 7.4
| 265.338 | 3.2433 | 67.01 | 0.333333 |
CNC(=O)NC(=N)NCCCCCCCCN1CCCc2cc(Cl)ccc2COc2ccccc2CNC(=N)NC1=O
| -1.413774 |
CHEMBL5268683
|
Aqueous solubility of the compound by HPLC-UV/MS analysis
| 599.18 | 4.69514 | 154.46 | 0.466667 |
CC1(C)OB(c2ccc3nc4n(c(=O)c3c2)-c2ccc(F)cc2C4=O)OC1(C)C
| -5.797622 |
CHEMBL4644195
|
Solubility of compound in water
| 392.195 | 2.3684 | 70.42 | 0.285714 |
O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2
| -3.905715 |
CHEMBL2386081
|
Solubility of the compound in water at pH 4.3
| 402.425 | 4.2167 | 62.54 | 0.166667 |
Nc1c(-c2nc(-c3ccccc3)no2)nnn1Cc1ccc(CN2CCOCC2)cc1
| -3.74958 |
CHEMBL5283803
|
Aqueous solubility of the compound at pH 7.4 by laser nephelometry
| 417.473 | 2.4578 | 108.12 | 0.272727 |
Cn1cnc2c(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)ccc21
| -3.721246 |
CHEMBL2035037
|
Aqueous solubility at pH 7.4
| 353.469 | 5.2452 | 43.84 | 0.208333 |
N#Cc1ccc(CN(Cc2nnc(N)o2)C(=O)CSc2ccccc2OC(F)(F)F)c(F)c1
| -3.728292 |
CHEMBL4855293
|
Aqueous solubility of compound incubated for 90 mins under shaking condition
| 481.431 | 3.88228 | 118.27 | 0.2 |
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)C[C@H](O)C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
| -3.293556 |
CHEMBL413719
|
Solubility in water
| 923.962 | 2.6461 | 288.05 | 0.553191 |
Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNCCN3)sc2ccccc12
| -3.593871 |
CHEMBL583197
|
Aqueous solubility at pH 4.0
| 392.528 | 3.79162 | 57.26 | 0.272727 |
C1=CCOCc2cccc(c2)-c2ccnc(n2)Nc2cc(cc(OCCN3CCCC3)c2)COC1
| -3.513116 |
CHEMBL2181083
|
Solubility of the compound in phosphate buffer saline at pH 7
| 472.589 | 4.9648 | 68.74 | 0.357143 |
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