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
|
|---|---|---|---|---|---|---|---|
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1Cl
| -5.344266 |
CHEMBL1939068
|
Solubility of the compound at pH 7.4
| 441.872 | 3.163 | 126.07 | 0.235294 |
CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCC(N(C)C)CC4)cc3OC(F)(F)F)nc1-2
| -4.154902 |
CHEMBL1807304
|
Solubility of the compound at pH 7
| 690.771 | 6.1612 | 117.51 | 0.416667 |
CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccccc1Cl
| -4.856985 |
CHEMBL5268701
|
Aqueous solubility of compound at pH 7.4 measured for 1 hr by UV-plate reader analysis
| 443.975 | 5.05892 | 91.06 | 0.458333 |
CNc1nc(NCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c2ccccc2n1
| -5.654612 |
CHEMBL570417
|
Aqueous solubility at pH 7.4
| 451.452 | 5.5547 | 78.94 | 0.125 |
CC(=O)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
| -4.823909 |
CHEMBL4542687
|
Equilibrium solubility in phosphate buffer in presence of 10% Labrasol at pH 7.4
| 436.497 | 4.6497 | 85.07 | 0.05 |
COc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
| -4.657577 |
CHEMBL3601189
|
Solubility in pH 7 solution
| 474.521 | 2.3535 | 145.54 | 0.28 |
Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2c1COC2
| -3.487514 |
CHEMBL4437991
|
Aqueous solubility of the compound at pH at 2 by HPLC analysis
| 534.642 | 3.51152 | 143.46 | 0.37037 |
C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccncc2C#N)cn1
| -3.920819 |
CHEMBL3218816
|
Solubility of the compound in aqueous phosphate buffer at pH 7.4 after 24 hrs at 25 degC by LC-UV analysis
| 446.393 | 2.43918 | 117.09 | 0.368421 |
COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
| -5.483139 |
CHEMBL67
|
Aqueous solubility of the compound in phosphate buffer at pH 7 after 48 hrs by spectrophotometric analysis
| 316.353 | 3.597 | 57.15 | 0.222222 |
N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)Cc1ccccc1
| -3.39794 |
CHEMBL1797524
|
Solubility of the compound in buffer
| 710.901 | 3.39477 | 183.34 | 0.282051 |
Cc1[nH]c2cccc(Cl)c2c(=O)c1Cc1ccccc1
| -5.69897 |
CHEMBL1256443
|
Aqueous solubility of the compound at pH 7.4 by HPLC analysis
| 283.758 | 4.08072 | 32.86 | 0.117647 |
Cc1nc2ccccc2c2ccc(C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc3ccc4c(C)nc5ccccc5c4c3)C(=O)O)cc12
| -3 |
CHEMBL1163442
|
Solubility in water
| 656.743 | 3.62054 | 176.4 | 0.210526 |
Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCNCC3)nc2c1
| -4.330185 |
CHEMBL568852
|
Aqueous solubility at pH 7.4
| 470.552 | 4.35132 | 82.18 | 0.222222 |
CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1
| -4.292053 |
CHEMBL347900
|
Compound was evaluated for aqueous solubility at pH 7.2
| 411.408 | 2.8598 | 65.78 | 0.272727 |
Cc1ccccc1NC1=NC(=O)/C(=C\c2ccc(N3CCN(C)CC3)cc2)S1
| -5.644481 |
CHEMBL3402009
|
Solubility in pH 7.4 buffer after 18 hrs by UV spectroscopy based microSol assay
| 392.528 | 3.82922 | 47.94 | 0.272727 |
CCONC(=O)c1cn(C)c(=O)c(F)c1Nc1ccc(Br)cc1F
| -4.189463 |
CHEMBL201426
|
Aqueous solubility at pH 6.5
| 402.195 | 2.8509 | 72.36 | 0.2 |
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)CCc2ccccn2)c1=O)C(=O)C(F)(F)F
| -3.75173 |
CHEMBL113110
|
Aqueous solubility
| 564.586 | 3.1669 | 127.23 | 0.307692 |
CC(C)c1cccc(COC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)n1
| -4.179765 |
CHEMBL156132
|
Solubility (buffer pH 4)
| 695.861 | 5.867 | 151.77 | 0.375 |
Cc1ccc2nc(C)c(-c3cc4nc(N5CCCC5)cc(N[C@H]5CC[C@](C)(O)CC5)n4n3)nc2c1.Cl
| -3.913532 |
CHEMBL4448037
|
Solubility in artificial interstitial fluid at pH 5 by HPLC analysis
| 508.07 | 5.08384 | 91.47 | 0.481481 |
CC(=O)Nc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
| -4.79588 |
CHEMBL1097373
|
Solubility at pH 7 after 24 hrs by LC-MS/MS analysis
| 377.408 | 1.7766 | 127.82 | 0.210526 |
O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2
| -0.577072 |
CHEMBL3989866
|
Solubility of the compound at pH 7 incubated for 12 hrs by UPLC analysis
| 449.385 | 1.6344 | 100.87 | 0.380952 |
COc1ccc(N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
| -3.825656 |
CHEMBL3827885
|
Solubility of compound in water at 20 degC by UV-spectroscopic analysis
| 341.371 | 0.9841 | 74.29 | 0.352941 |
COc1ccc2cc3[n+](cc2c1OCC(O)CSc1nc[nH]n1)CCc1cc2c(cc1-3)OCO2.[Br-]
| -3.096367 |
CHEMBL5082286
|
Aqueous solubility of the compound in saline
| 559.442 | -0.2582 | 102.6 | 0.291667 |
Cl.NCCOc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
| -2.727269 |
CHEMBL2326734
|
Solubility of the compound in water
| 406.653 | 3.9132 | 107.49 | 0.133333 |
Cc1cc(Cl)ccc1C(=O)Nc1ccc2sc(CO)nc2c1
| -5.154902 |
CHEMBL2088418
|
Aqueous solubility of the compound in sodium phosphate buffer at pH 7.4
| 332.812 | 4.00272 | 62.22 | 0.125 |
C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)NCCCO)ncnc32)[C@H](O)[C@@H]1O
| -2.832006 |
CHEMBL197072
|
Solubility in water at pH 7.4
| 441.488 | 0.6479 | 141.76 | 0.409091 |
NC1(c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)CCC1
| -2.853872 |
CHEMBL2035039
|
Aqueous solubility at pH 7.4
| 367.452 | 4.3906 | 60.91 | 0.166667 |
O=C1c2cc(F)ccc2-n2c1nc1ccc(Cn3ccnn3)cc1c2=O
| -5.432828 |
CHEMBL4644380
|
Solubility of compound in water
| 347.309 | 1.709 | 82.67 | 0.055556 |
N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
| -4.95164 |
CHEMBL2322664
|
Aqueous solubility of compound at pH 6.5 by turbidimetric solubility assay
| 563.613 | 2.2033 | 118.53 | 0.392857 |
Cn1c(S)nc2cc(Cl)ccc21
| -4.719969 |
CHEMBL376814
|
Aqueous solubility of the compound
| 198.678 | 2.5154 | 17.82 | 0.125 |
C[C@H](CO)Nc1cc(NS(=O)(=O)Cc2ccccc2)nc(SCc2ccccc2)n1
| -4 |
CHEMBL3403839
|
Solubility of the compound in 0.1 M phosphate buffer at pH 7.4 after overnight incubation by HPLC analysis
| 444.582 | 3.5035 | 104.21 | 0.238095 |
COc1ccc(NC[C@H](O)COc2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1
| -4.251812 |
CHEMBL3126259
|
Aqueous solubility of the compound by HPLC analysis
| 447.463 | 2.1474 | 109.36 | 0.363636 |
Cl.N[C@@H](Cc1ccccc1)C(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.O
| -3.94938 |
CHEMBL1202628
|
Solubility (at pH 7.4)
| 533.988 | 1.4307 | 162.05 | 0.36 |
NC1CCN(c2nccc3[nH]c(-c4ccc(F)c(F)c4)nc23)CC1
| -3.69897 |
CHEMBL4757215
|
Aqueous solubility of compound in phosphate buffer saline at pH 6.5 incubated for 20 hrs under shaking condition by shake-flask method based HPLC-DAD analysis
| 329.354 | 2.8306 | 70.83 | 0.294118 |
O=c1[nH]c2cc(Nc3ccccc3)ccc2n1CC1CCCCC1
| -6.69897 |
CHEMBL222575
|
Aqueous solubility at pH 7.4
| 321.424 | 4.6535 | 49.82 | 0.35 |
CSc1nc(Nc2cccc(Cl)c2)c2cnn(CCc3ccccc3)c2n1
| -6.518425 |
CHEMBL1836673
|
Aqueous solubility of compound at 1 mg after 24 hrs by UV/LC-MS analysis
| 395.919 | 5.1879 | 55.63 | 0.15 |
O=C(CS(=O)(=O)O)Nc1ccc(N2CCOCC2)c(Br)c1
| -2.698091 |
CHEMBL5220114
|
Aqueous solubility of compound at pH 6 by HPLC analysis
| 379.232 | 1.112 | 95.94 | 0.416667 |
Cc1ncc(COC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)C(NC(=O)N(C)Cc2csc(C(C)C)n2)C(C)C)s1
| -5.298079 |
CHEMBL154262
|
Solubility (buffer pH 4)
| 734.989 | 6.21362 | 145.78 | 0.447368 |
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)Cc1ccccc1)[C@@H](C)O
| -3.39794 |
CHEMBL1797520
|
Solubility of the compound in buffer
| 568.675 | 0.25497 | 206.73 | 0.413793 |
CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC[C@H]4CCCN4CC(C)C)ncn3)cccc2s1
| -4.967569 |
CHEMBL499990
|
Solubility in phosphate buffered saline at pH 7
| 584.668 | 7.0551 | 92.27 | 0.37931 |
Nc1ccn([C@@H]2O[C@H](COP3(=O)OCC[C@H](c4cccc(Cl)c4)O3)[C@@H](O)[C@@H]2O)c(=O)n1
| -2.445152 |
CHEMBL2368511
|
Aqueous solubility in phosphate buffer at pH 7.4
| 473.806 | 1.401 | 155.36 | 0.444444 |
Cn1c(Cl)c2c(c1C(=O)NCc1ccncc1OCC(F)(F)F)CCC(C)(C)C2
| -5.633337 |
CHEMBL4204013
|
Aqueous solubility of the compound at pH 7
| 429.87 | 4.4595 | 56.15 | 0.5 |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)n(COP(=O)(O)O)c5cc4F)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)cc2[nH]1)[C@@H](C)OC
| -5.281319 |
CHEMBL4751975
|
Equilibrium solubility of compound at pH 7.4 incubated for 24 to 48 hrs by HPLC analysis
| 1,223.204 | 8.9877 | 255.48 | 0.482759 |
Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(Nc3cnccn3)n2)cc1
| -4.167491 |
CHEMBL4446015
|
Aqueous solubility of compound
| 433.516 | 4.4068 | 88.51 | 0.227273 |
COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
| -5.09691 |
CHEMBL4872545
|
Solubility of the compound in pH 7 phosphate buffer by shake-flask method
| 718.626 | 8.10352 | 105.09 | 0.314286 |
COc1ccccc1/C=C/COC(=O)C1=C(C(OC)OC)NC(C)=C(C(=O)O)C1c1cccc(Cl)c1
| -1.702341 |
CHEMBL508180
|
Aqueous solubility of the compound
| 513.974 | 4.5236 | 103.32 | 0.259259 |
O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)c1cccc(Cl)c1)CC2
| -2.655657 |
CHEMBL2386076
|
Solubility of the compound in aqueous buffer at pH 7
| 368.82 | 3.5778 | 62.54 | 0.2 |
CN[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1C.Cl
| -4.832828 |
CHEMBL538009
|
Solubility at pH 7.2
| 421.91 | 2.0063 | 100.35 | 0.333333 |
CCCCCOC(=O)CCC(=O)Nc1nnc(S(N)(=O)=O)s1
| -2.886057 |
CHEMBL90119
|
Solubility (in phosphate buffer)
| 350.422 | 0.6376 | 141.34 | 0.636364 |
C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CC[C@H](F)C1
| -3.458828 |
CHEMBL4580164
|
Solubility of the compound in water at pH 7.3
| 362.409 | 1.6055 | 95.91 | 0.647059 |
O=C1CCC(N2C(=O)c3ccc(NS(=O)(=O)c4cccc(Cl)c4)cc3C2=O)C(=O)N1
| -4.130768 |
CHEMBL5074427
|
Aqueous solubility of the compound incubated for 18 hrs at pH 7.4 by UV spectrum based analysis
| 447.856 | 1.542 | 129.72 | 0.157895 |
COCCc1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1
| -4.148742 |
CHEMBL1956298
|
Aqueous solubility of the compound at pH 6.5
| 351.332 | 3.38402 | 64.34 | 0.3125 |
COC(=O)c1cc2c3c(cc(O)c2[nH]1)N(C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1)C[C@H]3CCl
| -3.04815 |
CHEMBL2419107
|
Solubility of the compound in water after 40 hrs
| 513.934 | 4.15 | 126.11 | 0.28 |
Cc1c(-c2ccc(N3CCC[C@H]3CO)cc2)[nH]c2cc(F)cc(F)c2c1=O
| -5.39794 |
CHEMBL4081769
|
Aqueous solubility of compound
| 370.399 | 3.74282 | 56.33 | 0.285714 |
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)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
| -3.86081 |
CHEMBL3323549
|
Solubility of the compound in water at pH 7
| 725.788 | 4.56662 | 218.38 | 0.473684 |
C/C(=N\OC(=O)CN(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
| -3.347754 |
CHEMBL2069522
|
Aqueous solubility of the compound in phosphate buffered saline after 90 mins by laser nephelometry at pH 4
| 414.59 | 4.6152 | 58.97 | 0.8 |
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)(C)C
| -5.949918 |
CHEMBL4542862
|
Aqueous solubility of the compound in pH 7.4 phosphate buffer by RP-UPLC analysis
| 891.083 | 5.8138 | 219.1 | 0.387755 |
COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
| -2.429875 |
CHEMBL273019
|
Solubility in pH 5.0 buffer
| 328.273 | -1.2006 | 145.91 | 0.5 |
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
| -4.613373 |
CHEMBL49862
|
Compound was evaluated for the solubility at pH 7.4
| 656.89 | 3.5013 | 141.09 | 0.657143 |
C/C(=N\OC(=O)[C@H]1CCCNC1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.Cl
| -3.50307 |
CHEMBL2069622
|
Aqueous solubility of the compound in phosphate buffered saline after 90 mins by laser nephelometry at pH 4
| 477.089 | 5.475 | 67.76 | 0.814815 |
COc1ccc2c(=O)oc3c(OC)cc(CCN(C)C)c4c(=O)oc1c2c34
| -0.696476 |
CHEMBL470867
|
Solubility at pH 7.4
| 369.373 | 2.6117 | 82.12 | 0.3 |
Nc1nnc([C@@H](O)c2ccccc2)s1
| -2.431798 |
CHEMBL1650286
|
Solubility of the compound at pH 7.4
| 207.258 | 1.202 | 72.03 | 0.111111 |
Cn1c(N2CCC(C)(CN)CC2)nc(N)c(Sc2cccc(Cl)c2Cl)c1=O
| -3.60206 |
CHEMBL4533113
|
Aqueous solubility of the compound in 6.8 pH buffer
| 428.389 | 3.3857 | 90.17 | 0.444444 |
COC(=O)c1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(Br)cc(CCC#N)cc1OC
| -6.416117 |
CHEMBL3809151
|
Aqueous solubility in pH 7.4 phosphate buffer at 10 mg/ml after 4 hrs by by UV-HPLC method
| 521.371 | 5.69026 | 130.39 | 0.16 |
CC(C)OP(=O)(OC(C)C)c1ccc(C(F)(F)F)cc1
| -4.029317 |
CHEMBL4636383
|
Aqueous solubility of the compound in pH 6.8 buffer incubated for 24 hrs under shaking condition by UV-HPLC analysis
| 310.252 | 4.3738 | 35.53 | 0.538462 |
COc1ccc(COC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)nc1
| -5.144737 |
CHEMBL352254
|
Solubility (buffer pH 7.4)
| 683.806 | 4.7522 | 161 | 0.342105 |
CC(C)NCc1cc(-c2ccccc2F)n2c1cnc1cc(Cl)ccc12
| -4.045062 |
CHEMBL4129115
|
Solubility of the compound in water at 500 ug/mL by HPLC method
| 367.855 | 5.445 | 29.33 | 0.190476 |
CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(NCC(C)(C)F)C(=O)N4)ncnc21
| -3.886057 |
CHEMBL4743715
|
Solubility of the compound at pH 7
| 474.544 | 3.78362 | 110.51 | 0.36 |
CN1CCc2nc(C(=O)N[C@@H]3CCCC[C@H]3CNC(=O)c3ccc(Cl)s3)sc2C1
| -3.012677 |
CHEMBL1682735
|
Solubility of the compound in Japanese Pharmacopoeia First Fluid of pH 6.8 by HPLC
| 453.033 | 3.5645 | 74.33 | 0.55 |
Cc1c2c(n3c1CCC(C)NCCNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
| -3.772392 |
CHEMBL1760610
|
Aqueous solubility of the compound
| 408.546 | 3.37592 | 89.15 | 0.5 |
Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2C)c(C)n1
| -4.474492 |
CHEMBL4746369
|
Aqueous solubility of the compound at pH 6.8 after 4 hrs by HPLC-UV analysis
| 417.465 | 4.96306 | 86.47 | 0.208333 |
CN1CCCN(c2ccc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cc2)CC1
| -5.387216 |
CHEMBL4462290
|
Aqueous solubility of compound at pH 7.4
| 410.525 | 4.5773 | 57.18 | 0.24 |
CC(=O)Nc1cc(Nc2cc(Nc3cn(CCN4CCCC4)cn3)n3ncc(C#N)c3n2)ccc1C
| -3.958607 |
CHEMBL2409192
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs
| 484.568 | 3.6473 | 128.2 | 0.32 |
CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1.Cl
| -1.03813 |
CHEMBL3326251
|
Solubility of the compound at pH 7.4
| 513.13 | 4.9555 | 69.45 | 0.571429 |
N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1
| -4.929842 |
CHEMBL4217292
|
Solubility of the compound in phosphate buffer at pH 7 after 24 hrs by HPLC/UV method
| 425.414 | 3.97318 | 83.6 | 0.272727 |
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 bis-tris propane at pH 8 by UPLC analysis
| 4,390.036 | -18.35453 | 1,791.29 | 0.654639 |
CN1C(=O)Cn2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(CN4CCOCC4)cc1c32
| -4.747603 |
CHEMBL1092799
|
Aqueous solubility of the compound
| 480.952 | 2.3935 | 83.88 | 0.32 |
CC(C)(C(=O)Nc1ccc(N2CCC(NCC3CC3)CC2)c(Cl)c1)c1cccc(C(F)(F)F)c1
| -3.353284 |
CHEMBL1288200
|
Aqueous solubility of the compound
| 494.001 | 6.2435 | 44.37 | 0.5 |
CC(C)(C)c1csc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)n1
| -3.552842 |
CHEMBL2070942
|
Aqueous solubility of the compound in at pH 7.4
| 443.617 | 3.06798 | 89.33 | 0.73913 |
Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CCCN5C[C@@H](C)N[C@@H](C)C5)cc4)c3)CC2)nn1C
| -3.886057 |
CHEMBL3288027
|
Aqueous solubility of the compound at pH 7.4
| 681.857 | 5.80772 | 113.41 | 0.435897 |
O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
| -1.779978 |
CHEMBL1034
|
Aqueous solubility of the compound in 0.2 M phosphate buffer at pH 7.4 by HPLC analysis
| 318.135 | 0.0334 | 52.16 | 0.071429 |
CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)cn3)cc(OC(C)C)c2)n1)OCC
| -2.757387 |
CHEMBL5080166
|
Aqueous solubility of the compound at pH 6.5 using amorphous form of sample
| 560.548 | 4.4303 | 147 | 0.4 |
COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
| -5.447657 |
CHEMBL278315
|
Aqueous solubility of the compound
| 560.644 | 2.4084 | 163.48 | 0.517241 |
NS(=O)(=O)c1ccc(S(=O)(=O)CCCO)s1
| -1.291052 |
CHEMBL105725
|
Solubility (buffer pH 7.4)
| 285.368 | -0.4484 | 114.53 | 0.428571 |
CCN(C(=O)c1c(-c2ccccc2Cl)noc1C)c1cccc(Cl)c1
| -3.872895 |
CHEMBL583110
|
Aqueous solubility of the compound
| 375.255 | 5.62352 | 46.34 | 0.157895 |
CN1CCC(N2CCC(NC(=O)c3cc(-c4c(O)cc(O)cc4Oc4ccc([N+](=O)[O-])cc4)on3)CC2)CC1
| -3.860121 |
CHEMBL2443134
|
Solubility of the compound in neutral buffer at pH 7
| 537.573 | 3.7417 | 154.44 | 0.407407 |
O=C(C1CCC1)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1
| -4.051662 |
CHEMBL3397364
|
Aqueous solubility of the compound by HPLC method
| 442.419 | 3.0322 | 96.65 | 0.5 |
CCN(CC)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
| -3.982967 |
CHEMBL4643735
|
Solubility of the compound at pH 7
| 619.515 | 4.3287 | 128.7 | 0.5 |
CN1CC(=O)N(CCN2C(=O)c3c4c(c(O)c(=O)n3C23CCC2CC23)C(=O)N(Cc2ccc(F)c(Cl)c2)CC4)C1=O
| -4.251812 |
CHEMBL4088290
|
Aqueous solubility of the compound at pH 7
| 584.004 | 1.9774 | 123.47 | 0.464286 |
CN(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1
| -3.731443 |
CHEMBL4102451
|
Aqueous solubility of the compound in pH 6.8 buffer incubated for 24 hrs under shaking condition by UV-HPLC analysis
| 253.245 | 1.9557 | 37.38 | 0.333333 |
COc1ncnc2c1ncn2[C@@H]1O[C@H](COS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O
| -2.492144 |
CHEMBL346251
|
Solubility (phosphate buffered saline)
| 516.532 | -1.6019 | 192.17 | 0.642857 |
N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1.O=C(O)C(F)(F)F
| -6.187066 |
CHEMBL4459393
|
Aqueous solubility of compound at 2 mg measured for 24 hrs by HPLC analysis
| 538.436 | 6.28566 | 134.72 | 0.038462 |
COc1cncc(CN(C)C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)c1
| -5.587866 |
CHEMBL415020
|
Solubility (buffer pH 7.4)
| 696.849 | 4.6674 | 155.01 | 0.358974 |
Cc1cc(C)c(Nc2cc(OCCN3CCOCC3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
| -4.564492 |
CHEMBL2418589
|
Aqueous solubility of the compound in Britton-Robinson buffer at pH 6.5 after 48 hrs by shake-flask method
| 458.566 | 4.47174 | 95.33 | 0.346154 |
O=C(Nc1cccc(C(=O)C(=O)c2ccccn2)c1)c1cccc(Cl)c1
| -5.070679 |
CHEMBL1630814
|
Solubility of the compound in pH 4.0 buffer solution
| 364.788 | 4.0529 | 76.13 | 0 |
CCCCCCCCN1CCc2c(C)cc(C)c(NC(=O)C(C)(C)C)c21.Cl
| -6.693541 |
CHEMBL514363
|
Solubility in water at pH 7.0
| 395.031 | 6.43284 | 32.34 | 0.695652 |
CN1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)s2)CC1
| -3.546682 |
CHEMBL4288103
|
Aqueous solubility of compound
| 529.689 | 5.3686 | 69.21 | 0.344828 |
Cc1c2c(n3c1CCCN1CCC[C@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
| -2.271838 |
CHEMBL1779531
|
Aqueous solubility of the compound at pH 7.4
| 434.584 | 3.86222 | 80.36 | 0.538462 |
CCCCCCOc1cc(Cl)c(C(=O)CCN2CC2C)cc1Cl
| -5.69897 |
CHEMBL555065
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 358.309 | 5.2294 | 29.31 | 0.611111 |
CC(=O)N1CCC(C(=O)N(C)Cc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)c(C#N)c(=O)[nH]3)c2O)CC1
| -3.522879 |
CHEMBL232404
|
Solubility at pH 7.4 by shake flask method
| 621.443 | 5.82868 | 117.5 | 0.310345 |
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