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
|
|---|---|---|---|---|---|---|---|
COc1cc(F)ccc1-c1nc(Nc2cc(F)cc(CS(C)(=N)=O)c2)ncc1F
| -4.148636 |
CHEMBL3962241
|
Aqueous solubility of the compound at pH 4 for 24 hrs by HPLC-MS/MS
| 422.432 | 4.48967 | 87.96 | 0.157895 |
COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C.Cl
| -3.363512 |
CHEMBL3341815
|
Solubility of the compound in water at pH 7.4
| 747.297 | 4.713 | 174.64 | 0.473684 |
CCCN(CCC)[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
| -4.610942 |
CHEMBL1910410
|
Solubility of the compound in water
| 349.475 | 3.9606 | 78.64 | 0.684211 |
COC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
| -2.26481 |
CHEMBL432525
|
Solubility in sodium phosphate buffer (0.1 M, pH 7.4) at 25 degrees C was determined
| 294.395 | 2.2076 | 67.43 | 0.875 |
COc1ccc2sc(C(=O)Nc3nnn[nH]3)c(OC(C)C)c2c1
| -2.258113 |
CHEMBL302045
|
Solubility was determined at pH 7.4
| 333.373 | 2.4625 | 102.02 | 0.285714 |
Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(OCC4CCOCC4)cc32)cn1
| -4.337077 |
CHEMBL1760587
|
Aqueous solubility of the compound
| 369.425 | 1.86392 | 108.05 | 0.421053 |
C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N4CCOCC4)cc(CN4CCOc5c(F)cccc54)c3o2)CCO1
| -4.327902 |
CHEMBL3799158
|
Solubility in pH 7.4 phosphate buffer using solid compound
| 523.561 | 3.0286 | 84.69 | 0.428571 |
CN1CCN(c2ccc(Nc3nccc(-c4sc(C5CCNCC5)nc4-c4ccc(F)cc4)n3)cc2)CC1
| -4.387216 |
CHEMBL4531058
|
Aqueous solubility of compound
| 529.689 | 5.3686 | 69.21 | 0.344828 |
C[C@]1(CS(=O)(=O)N2CC=C(C#Cc3cccc(N4CCCCC4=O)c3)CC2)NC(=O)NC1=O
| -4.05061 |
CHEMBL5208930
|
Solubility of compound at pH 7.4
| 470.551 | 1.115 | 115.89 | 0.434783 |
CCC(C#N)(CC)Nc1nc(NC)nc(-n2cncn2)n1
| -3.240899 |
CHEMBL2402509
|
Aqueous solubility of the compound at pH 7.4
| 287.331 | 0.98828 | 117.23 | 0.5 |
Cn1nccc1Cn1ccn2cc([N+](=O)[O-])nc2c1=O
| -4.268411 |
CHEMBL5280228
|
Water solubility of compound at pH 7.4 measured after 24 hrs by LC-UV analysis
| 274.24 | 0.186 | 100.26 | 0.181818 |
CC(C)[C@@H](CN1CCC(C)(c2cccc(O)c2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
| -4.356547 |
CHEMBL3613447
|
Solubility of the compound in 10 mM phosphate buffer at pH 7.4 after 90 mins by LC/MS analysis
| 451.611 | 3.3066 | 84.83 | 0.518519 |
C[C@@H]1CN(c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccccc4)nc3n2)C[C@H](C)O1
| -4.180456 |
CHEMBL2336331
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs
| 419.529 | 3.5305 | 63.61 | 0.458333 |
O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccc(C(=O)O)cc2)no1)NO
| -3.188672 |
CHEMBL226695
|
Solubility in phosphate buffer at pH 4.8
| 401.463 | 4.1645 | 125.55 | 0.52381 |
Cc1cccc(CCN2CCN(c3ccccc3-c3cccc(C(=O)NCCCN4CCCC4)c3)CC2)c1
| -3.141463 |
CHEMBL4784082
|
Solubility of compound in 0.1 M phosphate buffer at pH 7.4 at 25 degC after 24 hrs
| 510.726 | 5.24242 | 38.82 | 0.424242 |
CC(=O)OC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
| -8.130169 |
CHEMBL1818730
|
Aqueous solubility of the compound in 0.1 M phosphate buffer at pH 5.2 after 4 hrs by HPLC method
| 404.846 | 4.1807 | 78.9 | 0.285714 |
CCOC(=O)CN(Cc1ccccc1)c1nc(NCCc2ccccc2)ncc1[N+](=O)[O-]
| -5.161851 |
CHEMBL3824100
|
Solubility in water at pH 6.4
| 435.484 | 3.6091 | 110.49 | 0.26087 |
CC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1.Cl
| -1.158564 |
CHEMBL543415
|
Aqueous solubility (25 degree C)
| 424.997 | 2.3957 | 106.33 | 0.333333 |
CC(=O)N1CCN(C(=O)c2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1
| -2.678534 |
CHEMBL3222114
|
Solubility of the compound in sodium phosphate buffer at pH 7.4 at 25 +/- 1 degC
| 424.545 | 3.0812 | 81.75 | 0.625 |
O=C1CCC(N2C(=O)c3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3C2=O)C(=O)N1
| -4.180456 |
CHEMBL5069911
|
Aqueous solubility of the compound incubated for 18 hrs at pH 7.4 by UV spectrum based analysis
| 481.408 | 1.9074 | 129.72 | 0.2 |
O=c1c2c([nH]c3ccc(-c4ccc(C(F)(F)F)cc4)cc13)CCCC2
| -5.69897 |
CHEMBL1802722
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 343.348 | 5.0927 | 32.86 | 0.25 |
O=C(NCc1cncc(F)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
| -5.366532 |
CHEMBL2391584
|
Aqueous solubility of the compound at 10 mM in phosphate buffer by LC-MS analysis
| 392.456 | 2.717 | 91.4 | 0.333333 |
c1ccc2cc(CN3CCCCC3)ccc2c1
| -3.875707 |
CHEMBL5173821
|
Aqueous solubility of the compound at pH 4.5 incubated for 24 hrs under shaking condition by LC-UV analysis
| 225.335 | 3.8257 | 3.24 | 0.375 |
COc1ccc(N(C)c2cc(C#N)nc3ccccc23)cc1/C=C/C(=O)NO
| -3.736379 |
CHEMBL5183440
|
Solubility of compound in water
| 374.4 | 3.40158 | 98.48 | 0.095238 |
Cn1nc(C(=O)NCCO)c2c1-c1nc(Nc3ccccc3)ncc1CC2
| -5.154902 |
CHEMBL538195
|
Solubility at pH 7
| 364.409 | 1.4414 | 104.96 | 0.263158 |
CCCCCCOc1ccc(C(=O)CCN2CCN(c3ccccc3)CC2)cc1
| -5.69897 |
CHEMBL563368
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 394.559 | 5.0407 | 32.78 | 0.48 |
CCN(CC)CCNc1cc(Nc2cc(O)ccc2C)nc(-n2cnc3ccccc32)n1
| -3.531221 |
CHEMBL434369
|
Aqueous solubility at pH 7.4
| 431.544 | 4.32682 | 91.13 | 0.291667 |
CC1(C)Cc2c(-c3cc(NC(=O)[C@H]4C[C@@H](O)C4)ncc3Cl)cnn2C1
| -4.823909 |
CHEMBL4740254
|
Solubility of compound in phosphate buffer at pH 7.4 using dried form of sample
| 360.845 | 2.8902 | 80.04 | 0.5 |
C[C@H]1[C@@H](N)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1
| -4.734953 |
CHEMBL131981
|
Solubility (buffer pH 7.4)
| 331.347 | 1.7095 | 88.56 | 0.411765 |
CCCCCCCc1ccc(C(=O)CCN(C)C)cc1
| -4.677781 |
CHEMBL561850
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 275.436 | 4.3339 | 20.31 | 0.611111 |
CCCN(C)/N=N/c1ccc(C(=O)O)cc1
| -1.434152 |
CHEMBL9731
|
Solubility in sorensen's phosphate buffer at pH 7.4 and 25 degrees Centigrade.
| 221.26 | 2.7253 | 65.26 | 0.363636 |
CN(C)CCN(C)C(=O)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
| -4.29243 |
CHEMBL3805741
|
Solubility of compound at pH 7 buffer
| 590.675 | 4.9087 | 102.59 | 0.34375 |
COc1ccc(CN2CCc3nc(-c4ccccn4)nc(N4CCN(CCN(C)C)CC4)c3C2)cc1
| -3.640165 |
CHEMBL3746584
|
Solubility of the compound in 50 mM ammonium acetate buffer at 250 uM at pH 7.4 after 24 hrs by UPLC/UV/TOF-MS analysis
| 487.652 | 2.7891 | 60.86 | 0.464286 |
CC(C)(Nc1c(NCCCCCC(=O)NO)c(=O)c1=O)c1ccccc1
| -1.055517 |
CHEMBL4249281
|
Solubility in pH 7.4 phosphate buffer solution at 100 uM after 24 hrs by HPLC method
| 359.426 | 2.1075 | 107.53 | 0.421053 |
COc1ccc2c(c1)c(CC(=O)OCc1oc(=O)oc1C)c(C)n2C(=O)c1ccc(Cl)cc1
| -6.867164 |
CHEMBL1765573
|
Aqueous solubility of the compound in 0.1 M citric acid buffer at pH 3 after 4 hrs by HPLC analysis
| 469.877 | 4.44074 | 100.88 | 0.208333 |
COc1ccc2c(OC)c(Cc3ccccc3)c(C)nc2c1
| -5.69897 |
CHEMBL1257901
|
Aqueous solubility of the compound at pH 7.4 by HPLC analysis
| 293.366 | 4.15122 | 31.35 | 0.210526 |
O=C(CCCCCNC(=O)NC(=O)c1ccccc1)NO
| -3.752027 |
CHEMBL1083439
|
Solubility at pH 7
| 293.323 | 1.1918 | 107.53 | 0.357143 |
CN1CC(=O)N[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N(C)CC(=O)N[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N(C)CC(=O)N[C@@H](CCC(=O)O)C1=O
| -3.359996 |
CHEMBL4567257
|
Solubility of the compound in pH 7.4 phosphate buffered saline after 2 hrs by UV-HPLC analysis
| 1,033.286 | 6.145 | 185.53 | 0.258621 |
CC(C)[C@@H](CN1CC[C@@](C)(c2ccccc2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
| -4.376751 |
CHEMBL3613445
|
Solubility of the compound in 10 mM phosphate buffer at pH 3 after 90 mins by LC/MS analysis
| 449.639 | 3.847 | 64.6 | 0.535714 |
Clc1ccc2c(NCCNCCNCCNc3ccnc4cc(Cl)ccc34)ccnc2c1
| -1.412514 |
CHEMBL2063620
|
Aqueous solubility of the compound in phosphate buffer at pH 5.5 after 24 hrs by HPLC analysis
| 469.42 | 4.793 | 73.9 | 0.25 |
COCCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
| -5.721246 |
CHEMBL232432
|
Solubility in water
| 403.891 | 3.2169 | 74.43 | 0.263158 |
COc1cccc(OC)c1-c1c(C2CCCC2)[nH]c(=O)c(-c2nnc(Cc3ccc(Cl)cc3)o2)c1O
| -5.103781 |
CHEMBL4846150
|
Solubility of compound in phosphate buffer pH 7.4 using excess solid incubated for 24 hrs under agitation condition by reverse phase LC analysis
| 507.974 | 5.7165 | 110.47 | 0.296296 |
CCOC(=O)c1ccc2[nH]c3c(c(=O)c2c1)CCCC3
| -5.09691 |
CHEMBL1802708
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 271.316 | 2.5836 | 59.16 | 0.375 |
CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)OCCN1CCNCC1)C4=O)C3=O
| -2.736243 |
CHEMBL1935159
|
Aqueous solubility of the compound
| 740.938 | 6.6031 | 123.63 | 0.568182 |
CSc1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1
| -4.721246 |
CHEMBL1956302
|
Aqueous solubility of the compound at pH 6.5
| 339.346 | 3.91702 | 55.11 | 0.214286 |
Cc1c(C(F)(F)F)cc2nc(C3=N[C@H](C(=O)N4CCCC4)CO3)sc2c1[N+](=O)[O-]
| -4.920819 |
CHEMBL3739831
|
Aqueous solubility of the compound
| 428.392 | 3.29952 | 97.93 | 0.470588 |
CC1(C)C(=O)N(c2ccc(N3CC(CNC4CCOCC4)C3)cc2)c2cc(Cl)ccc2-c2cc(Cl)cnc21
| -4.128776 |
CHEMBL5183438
|
Aqueous solubility of the compound in pH 6.8 JP2 fluid measured after 4 hrs by HPLC-UV analysis
| 551.518 | 6.2161 | 57.7 | 0.4 |
COCCCNC(=C\C(=O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1
| -4.828274 |
CHEMBL3961006
|
Aqueous solubility of the compound in sodium phosphate buffer at pH 6.8 after 24 hrs by shake flask method
| 379.456 | 3.9035 | 78.79 | 0.173913 |
COc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
| -4.853872 |
CHEMBL157096
|
Solubility (phosphate buffered saline)
| 534.61 | 3.2374 | 140.96 | 0.692308 |
NC(=O)c1cccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)c1
| -4.211227 |
CHEMBL4799381
|
Solubility of compound in water
| 325.28 | 2.6922 | 128.47 | 0 |
Oc1ccc(Cl)c(Nc2ncnc3c2cnn3CC(Cl)c2ccccc2)c1
| -6.878076 |
CHEMBL4286320
|
Aqueous solubility in water at 1 mg after 24 hrs at 20 degC by UV/LC-MS analysis
| 400.269 | 4.909 | 75.86 | 0.105263 |
CC(=O)Nc1ccc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)cn1
| -4.455932 |
CHEMBL482576
|
Solubility at pH 7.4
| 455.518 | 4.6542 | 123.98 | 0.192308 |
CSSC(C)(C)CCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OP(=O)(O)O)c5ccccc65)cc4c3)cc2c1
| -4.721246 |
CHEMBL2158591
|
Solubility of the compound in 100% buffer at pH 7 at 1.5 mg sonicated for 45 mins followed by centrifugation for 45 mins by UV/Vis spectroscopy
| 806.303 | 9.0175 | 176.85 | 0.236842 |
O=C(c1cccc(Cl)c1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
| -5.200659 |
CHEMBL589332
|
Aqueous solubility of the compound
| 587.041 | 4.7747 | 100.62 | 0.24 |
CC(c1ccccc1)c1nc2c(C(F)(F)F)cccc2c(C(=O)O)c1O
| -2.367559 |
CHEMBL1215807
|
Aqueous solubility of the compound at pH 6.6
| 361.319 | 4.8092 | 70.42 | 0.157895 |
COCCNc1nc(N)nc2ccc(Cc3ccc(CN(C)C)cc3)nc12
| -2.551622 |
CHEMBL5085705
|
Aqueous solubility of compound
| 366.469 | 2.3177 | 89.19 | 0.35 |
CC(C)c1nc(CN(C)C(=O)NCCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)cs1
| -4.518456 |
CHEMBL346120
|
Solubility (buffer pH 7.4)
| 692.908 | 5.2707 | 145.78 | 0.4 |
CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(NC(C)=O)cc2)o1)C1CCCCC1
| -4.368861 |
CHEMBL565959
|
Solubility of compound at pH 7.4 by high throughput screening
| 397.475 | 3.3297 | 100.44 | 0.409091 |
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](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)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)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)COCCOCCNC(=O)COCCOCCNC(=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](CO)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 |
CHEMBL4860505
|
Solubility of the compound in lactate at pH 5 by UPLC analysis
| 5,007.785 | -21.55862 | 2,064.7 | 0.659091 |
CC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2CC1C
| -6.601534 |
CHEMBL1700889
|
Solubility of the compound at pH 7.4
| 399.516 | 2.495 | 60.93 | 0.380952 |
COCCOc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
| -6 |
CHEMBL2335886
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 by HPLC-UV analysis
| 372.428 | 4.4606 | 69.16 | 0.136364 |
COc1cccc(NC(=O)c2nnn(Cc3ccc(OC(F)(F)F)cc3)c2N)c1
| -4.920819 |
CHEMBL5278726
|
Aqueous solubility of the compound at pH 7.4 by laser nephelometry
| 407.352 | 3.0681 | 104.29 | 0.166667 |
O=C(O)c1cccc(Oc2cccc3nc(-c4cn(-c5ccc(O)c(F)c5)nn4)ccc23)c1
| -3.971879 |
CHEMBL3917143
|
Aqueous solubility of the compound in Britton-Robinson buffer at pH 6.5 measured after 2 days by saturation shake flask based UV-vis spectroscopy
| 442.406 | 4.8177 | 110.36 | 0 |
Cl.N[C@@H](Cc1ccccc1)C(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.O
| -1.249782 |
CHEMBL1202606
|
Aqueous solubility
| 550.99 | 2.1748 | 149.16 | 0.346154 |
Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1
| -4.596879 |
CHEMBL4099051
|
Aqueous solubility of the compound
| 408.493 | 4.23184 | 31.4 | 0.4 |
CCc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(N)=O
| -3.69897 |
CHEMBL3330129
|
Solubility of the compound in buffer at pH7
| 341.802 | 3.0356 | 110.68 | 0.117647 |
Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3c(C(N)=O)n[nH]c3C)cc2)n[nH]1
| -3.395774 |
CHEMBL4524468
|
Aqueous solubility of the compound in pH 7.4 phosphate buffer measured after 24 hrs by LC-MS/MS-based shake flask method
| 434.5 | 3.14334 | 146.62 | 0.347826 |
CCOc1cc(Cl)cc([C@H](O)c2ccccc2OC)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
| -2.77021 |
CHEMBL1819574
|
Aqueous solubility of the compound in buffer at pH 6.8
| 589.129 | 5.3115 | 116.61 | 0.516129 |
C[C@@H](NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
| -3.488479 |
CHEMBL590850
|
Aqueous solubility at pH 7.2
| 526.593 | 5.6563 | 126.46 | 0.266667 |
C[C@@H]1C[C@@H]2OC(=O)[C@@H](CN(C)CCO)[C@H]2C[C@]2(C)[C@@H](O)CC[C@@H]12.Cl
| -0.900589 |
CHEMBL4449568
|
Aqueous solubility of compound at 25 degC
| 361.91 | 1.6972 | 70 | 0.944444 |
Cc1ncc(CN(C)C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)nc1C
| -3.874042 |
CHEMBL349346
|
Solubility (buffer pH 7.4)
| 695.865 | 4.67064 | 158.67 | 0.384615 |
Cn1ncc(C(=O)N2CCC(Nc3cc(=O)n(C)c4ccccc34)CC2)c1Cl
| -4.107905 |
CHEMBL3290772
|
Solubility of the compound in 0.1 M phosphate buffer at pH 7.4 after 24 hrs by UV and MS analysis
| 399.882 | 2.6421 | 72.16 | 0.35 |
CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)Nc2nccs2)cc1F
| -5.548259 |
CHEMBL1671936
|
Aqueous solubility of the compound at pH 7.4
| 353.394 | 4.0483 | 71.09 | 0.3125 |
CC(C)C(NC(=O)OCc1csc(N2CCOCC2)n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
| -5.834215 |
CHEMBL155796
|
Solubility (buffer pH 7.4)
| 750.944 | 4.7032 | 164.24 | 0.432432 |
CC(=O)c1cccc(Nc2ccc3c(c2)/C(=C/Nc2ccc(N4CCN(C)CC4)cc2)C(=O)NC3=O)c1
| -2.695116 |
CHEMBL260132
|
Aqueous solubility at pH 7.4
| 495.583 | 4.1076 | 93.78 | 0.206897 |
CC(C)COc1ccc(-c2cc(O)nc(N)n2)cc1C#N
| -3.853872 |
CHEMBL2205509
|
Solubility of the compound in phosphate buffer at pH 7.4
| 284.319 | 2.33788 | 105.05 | 0.266667 |
COc1ccc(C)cc1S(=O)(=O)Nc1cnc2ccccc2c1
| -3.661481 |
CHEMBL571720
|
Solubility at pH 7.4 by direct UV method
| 328.393 | 3.35262 | 68.29 | 0.117647 |
CCCCCCOc1cc(Cl)c(C(=O)CCN2CCOCC2)c(Cl)c1
| -5.853872 |
CHEMBL550905
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 388.335 | 4.8575 | 38.77 | 0.631579 |
O=C(C(c1ccccc1)N1CC[C@H](F)C1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(c5ccccc5)N5CC[C@H](F)C5)[nH]4)cc3)cc2)[nH]1
| -4.490331 |
CHEMBL3121157
|
Amorphous solubility of the compound in 25 mM aqueous phosphate buffer at pH 6.5 after 24 hrs by HPLC analysis
| 835.016 | 9.031 | 104.46 | 0.36 |
CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)cc(OC2CCOCC2)c1
| -3.472897 |
CHEMBL1082036
|
Solubility in phosphate buffer at pH 6.5 by lyophilization solubility assay
| 543.686 | 4.6544 | 103.13 | 0.535714 |
COc1ccc(OC)c(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)c1
| -3.34304 |
CHEMBL1327417
|
Aqueous solubility of the compound in phosphate buffered saline at pH 7.4
| 363.347 | 1.6203 | 99.21 | 0.125 |
O=C(O)c1cc(-c2c[nH]cn2)ccc1O
| -2.268631 |
CHEMBL3245066
|
Aqueous solubility of the compound in phosphate buffer at pH 7
| 204.185 | 1.4805 | 86.21 | 0 |
CC(C)(O)CCCn1c(Cn2nc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21
| -3.581833 |
CHEMBL4175725
|
Aqueous solubility of the compound in phosphate buffer at pH 6.5 by lyophilization-based spectrophotometry
| 461.975 | 3.4373 | 102.9 | 0.380952 |
O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC(Oc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
| -4.455932 |
CHEMBL3311485
|
Equilibrium solubility of the compound at pH 7.4
| 943.532 | 8.7621 | 134.35 | 0.311111 |
CC(C)C(NC(=O)OCc1nccs1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
| -4.944357 |
CHEMBL158118
|
Solubility (buffer pH 7.4)
| 659.809 | 4.8051 | 151.77 | 0.342857 |
Cc1onc(NC(=O)N2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)c1C
| -5.172286 |
CHEMBL2326177
|
Aqueous solubility of the compound in buffer at pH 6.8 by HPLC method
| 401.467 | 3.90814 | 74.5 | 0.315789 |
Cc1ncc(COC(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)C(NC(=O)N(C)Cc2csc(C(C)C)n2)C(C)C)s1
| -5.403883 |
CHEMBL264708
|
Solubility (buffer pH 7.4)
| 734.989 | 6.21362 | 145.78 | 0.447368 |
CN1CCN(c2ncnc3c2oc2ccc(Cl)cc23)CC1
| -7.275724 |
CHEMBL1093180
|
Solubility of the compound at pH 7
| 302.765 | 2.7812 | 45.4 | 0.333333 |
CC1(C)CCc2c([nH]c3cccc(Cl)c3c2=O)C1
| -5.221849 |
CHEMBL1802696
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 261.752 | 3.6964 | 32.86 | 0.4 |
CCCCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
| -6.706993 |
CHEMBL3327086
|
Solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4
| 407.458 | 3.4212 | 78.51 | 0.588235 |
COCCOCn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
| -3.91364 |
CHEMBL3235164
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4
| 536.61 | 4.32212 | 121.64 | 0.222222 |
CC(CCCCC(=O)NO)Nc1c(Nc2ccccc2)c(=O)c1=O
| -1.031517 |
CHEMBL4246919
|
Solubility in pH 7.4 phosphate buffer solution at 100 uM after 24 hrs by HPLC method
| 331.372 | 1.8924 | 107.53 | 0.352941 |
CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(O)nc(O)nc2c1=O)C(=O)C(F)(F)F
| -3.32447 |
CHEMBL13863
|
Solubility in 0.01 M sodium phosphate buffer at pH = 7.4
| 464.4 | 2.1419 | 134.41 | 0.285714 |
O=C(O)COc1ccc2nc(-c3cn(-c4ccccc4)nn3)ccc2c1
| -2.519978 |
CHEMBL3945050
|
Aqueous solubility of the compound in Britton-Robinson buffer at pH 6.5 measured after 2 days by saturation shake flask based UV-vis spectroscopy
| 346.346 | 2.9459 | 90.13 | 0.052632 |
Cc1nc2cc(NC(=O)c3cc4sc(N5CCC(O)CC5)nc4s3)ccc2o1
| -5.237326 |
CHEMBL5288259
|
Solubility of the compound at pH 7.4
| 414.512 | 4.02082 | 91.49 | 0.315789 |
CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCOCCOCCOCCn4cc(CNC(=O)CCC(=O)NC5CCCN(C(=O)c6ccc(NC(=O)c7ccccc7C)cc6)c6ccccc65)nn4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
| -5.468521 |
CHEMBL2172293
|
Solubility of the compound in HEPES buffer at pH 7.4 after 24 hrs
| 1,295.552 | 7.64192 | 288.77 | 0.358209 |
CSc1nc(N(C(=O)OCCN2CCN(C)CC2)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
| -4.984704 |
CHEMBL2407628
|
Aqueous solubility of compound at 1 mg after 24 hrs by UV/LC-MS analysis
| 624.609 | 5.6365 | 79.62 | 0.37931 |
CNc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.Cl
| -6.100303 |
CHEMBL2041467
|
Solubility of the compound in Caco2 transport buffer
| 377.941 | 4.5744 | 53.16 | 0.263158 |
Cc1nc(C)c(CNc2cc(C3CC3)nc3ccnn23)s1
| -3.707744 |
CHEMBL3695718
|
Aqueous solubility of the compound at pH 7
| 299.403 | 3.29214 | 55.11 | 0.4 |
CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1
| -3.69897 |
CHEMBL4168496
|
Solubility in aqueous buffer at pH 7.4
| 515.588 | 4.04398 | 125.36 | 0.208333 |
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