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
|
|---|---|---|---|---|---|---|---|
CN1C(C)(C)CC(Nc2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1(C)C
| -3.832683 |
CHEMBL1271482
|
Solubility of the compound at pH 7
| 572.636 | 4.7801 | 123.22 | 0.5 |
O=C(OCc1ccccc1)c1sc2c([N+](=O)[O-])c(O)c(O)cc2c1Cl
| -4.74068 |
CHEMBL1089536
|
Aqueous solubility in phosphate buffer at pH 7.4 by HPLC analysis
| 379.777 | 4.2311 | 109.9 | 0.0625 |
O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
| -3.566041 |
CHEMBL8
|
Solubility (buffer pH 7.4)
| 331.347 | 1.5833 | 74.57 | 0.411765 |
CCCS(=O)(=O)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
| -6.30103 |
CHEMBL4225712
|
Solubility of the compound at pH 7.4 after 18 hrs by UV-spectroscopy
| 483.556 | 4.9437 | 69.72 | 0.434783 |
O=C(O)c1ccc(OC/C=C/Cn2c(=O)c3ccccc3n(C(c3ccccc3)c3ccccc3)c2=O)cc1
| -4.007236 |
CHEMBL561531
|
Aqueous solubility after 18 hrs at pH 7.4
| 518.569 | 5.1343 | 90.53 | 0.09375 |
COc1ccc2c(c1)NC(=O)CN2c1nc(N2CC(F)(F)C2)nc2ccccc12
| -5.835783 |
CHEMBL4094778
|
Aqueous solubility of the compound at pH 7.4 by HPLC-UV method
| 397.385 | 3.1839 | 70.59 | 0.25 |
CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](c2cnc3c(N)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1
| -2.934797 |
CHEMBL4084659
|
Solubility of the compound in pH 7.4 solution
| 552.5 | 2.3689 | 172.42 | 0.478261 |
Cc1c2c(n3c1CNCCCCNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
| -4.340795 |
CHEMBL1760608
|
Aqueous solubility of the compound
| 394.519 | 3.33502 | 89.15 | 0.478261 |
N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)c1
| -6.614104 |
CHEMBL491019
|
Solubility at pH 7
| 411.248 | 5.50768 | 83.82 | 0.05 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccnc(F)c3)cn1)C2
| -3.946508 |
CHEMBL1630559
|
Solubility of the compound in water at pH 7.0 by HPLC
| 371.328 | 2.3652 | 105.2 | 0.235294 |
O=C(/C=C/c1ccc2cccc(O)c2n1)c1ccncc1
| -3.441373 |
CHEMBL3715519
|
Solubility in Cremophore:EToH:saline solution after 24 hrs at room temperature by HPLC method
| 276.295 | 3.2315 | 63.08 | 0 |
C[C@@H](c1ccc2ccc(O[C@H]3CC[C@@H](C)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2
| -4.258458 |
CHEMBL4850429
|
Solubility of the compound at pH 7.0 by shake flask method
| 489.578 | 7.2047 | 49.77 | 0.607143 |
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
| -7.17236 |
CHEMBL112570
|
Aqueous solubility of the compound at 30 degC after 2 to 3 weeks by spectrophotometric method
| 386.664 | 7.3887 | 20.23 | 0.925926 |
S=C(NCCc1ccccc1)NCC12CC3CC(CC(C3)C1)C2
| -4.60206 |
CHEMBL4126645
|
Aqueous solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4
| 328.525 | 3.9096 | 24.06 | 0.65 |
COc1ccc2cc3[n+](cc2c1OCC(O)CSc1nnnn1C)CCc1cc2c(cc1-3)OCO2.[Br-]
| -3.003488 |
CHEMBL5092224
|
Aqueous solubility of the compound in saline
| 574.457 | -0.8528 | 104.63 | 0.333333 |
C[C@H]1COCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)nc(-c2ccc(NC(=O)NCCO)cc2)n1
| -3.886057 |
CHEMBL3410668
|
Aqueous solubility of the compound in pH 7.4 phosphate buffer after 24 hrs by LC-UV analysis
| 501.609 | 2.0488 | 133.75 | 0.541667 |
CC(=O)NC[C@H]1CN(c2ccc(OC[C@@H](O)CNc3cccnc3)c(F)c2)C(=O)O1
| -2.516841 |
CHEMBL3126269
|
Aqueous solubility of the compound by HPLC analysis
| 418.425 | 1.5338 | 113.02 | 0.35 |
CCCn1c(=O)c2nc([C@H]3CC4C[C@@H]3[C@H]3O[C@@H]43)[nH]c2n(CCC)c1=O
| -2.874324 |
CHEMBL216750
|
Aqueous solubility of the compound
| 344.415 | 1.5971 | 85.21 | 0.722222 |
Nc1ccc(C(=O)[O-])c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1.[Na+]
| 0.274809 |
CHEMBL3754178
|
Aqueous solubility of the compound
| 337.26 | -6.185 | 165.53 | 0.461538 |
COc1ccc(F)cc1CNCCCNc1ccnc2cc(C3CCCCC3)ccc12
| -5.376751 |
CHEMBL1835101
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 421.56 | 6.022 | 46.18 | 0.423077 |
c1ccc(-n2cnc3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc32)cc1
| -4.27822 |
CHEMBL316384
|
Solubility at pH 7.4
| 398.51 | 4.9522 | 43.18 | 0.28 |
Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1CNCCCO
| -3.272053 |
CHEMBL3353964
|
Aqueous solubility of the compound at pH 7.4 by HPLC analysis
| 441.535 | 4.6369 | 127.12 | 0.230769 |
COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OC1CCN(CC(N)=O)CC1
| -5.05061 |
CHEMBL214478
|
Aqueous solubility at pH 7.4
| 459.909 | 3.503 | 102.6 | 0.318182 |
CCCC(C)COCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
| -5.260756 |
CHEMBL245145
|
Solubility in sodium phosphate buffer at pH 7
| 364.574 | 4.8775 | 50.36 | 0.954545 |
Cl.N=C(N)c1ccc(-c2nc3ccc(N)cc3s2)cc1.O
| -2.663864 |
CHEMBL3330701
|
Solubility of the compound in water at 22 degC
| 322.821 | 2.42667 | 120.28 | 0 |
O=C(O)CN1CCC2(CC1)CCN(c1ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cn1)CC2
| -3.774691 |
CHEMBL4105361
|
Solubility of the compound at pH 7
| 473.499 | 4.4107 | 85.35 | 0.458333 |
CN1CCN(c2cc3c(Nc4ccc(F)cc4F)c(C(N)=O)cnc3cc2F)CC1
| -4.148742 |
CHEMBL481596
|
Aqueous solubility of the compound
| 415.419 | 3.2464 | 74.49 | 0.238095 |
CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Br)s4)nc31)[C@H](O)[C@@H]2O
| -4.508773 |
CHEMBL3407785
|
Aqueous solubility of the compound at pH 7.4 by pION Method
| 503.382 | 1.1206 | 125.19 | 0.4 |
CN(C)CCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2
| -3.238691 |
CHEMBL184903
|
Solubility in Na2HPO4/NaH2PO4 buffer at pH 7.4
| 337.851 | 3.5749 | 53.6 | 0.588235 |
Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1
| -3.899629 |
CHEMBL2103870
|
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
| 452.413 | 4.74702 | 97.75 | 0.208333 |
Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(N3CCC(N4CCOCC4)CC3)n2)cc1
| -3.600326 |
CHEMBL4551036
|
Aqueous solubility of compound
| 508.667 | 4.1742 | 66.41 | 0.518519 |
O=C(O)c1cc(-n2cccc2)ccc1O
| -1.373419 |
CHEMBL407370
|
Aqueous solubility of the compound in phosphate buffer at pH 7
| 203.197 | 1.8811 | 62.46 | 0 |
CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN(CC)CC)cc2)n(CCCC)c1=O
| -2.742818 |
CHEMBL3827331
|
Solubility of compound in water at 20 degC by UV-spectroscopic analysis
| 538.737 | 4.1333 | 77.53 | 0.633333 |
CCNC1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CNC)cc21
| -1.207608 |
CHEMBL341002
|
The solubility at pH 7.40 and 25 degree Centigrade was evaluated.
| 395.528 | -0.0111 | 121.44 | 0.615385 |
C[C@@H]1CN(Cc2ccccc2)c2ccccc2[C@H](C)N1C(=O)N1CCOCC1
| -4.256997 |
CHEMBL3977114
|
Solubility of the compound at pH 7
| 379.504 | 3.9105 | 36.02 | 0.434783 |
CCn1c(N[C@H]2CC[C@H](O)CC2)nc2ccsc2c1=O
| -3.598217 |
CHEMBL3403355
|
Solubility of the compound in phosphate buffer at pH 6.8
| 293.392 | 2.1933 | 67.15 | 0.571429 |
Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc([N+]4([O-])CC[N+](C)([O-])CC4)ccc3OC(F)(F)F)ncc1CC2
| -4.318759 |
CHEMBL1271694
|
Solubility of the compound at pH 7
| 534.499 | 2.4799 | 154.07 | 0.391304 |
Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CO)ccc23)cc1Cl
| -5.651231 |
CHEMBL519206
|
Aqueous stability at pH 7.4
| 447.951 | 5.39368 | 86.76 | 0.086957 |
CC(=O)Nc1ccc(-c2ccccc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O
| -3.677109 |
CHEMBL418841
|
Aqueous solubility
| 437.418 | 2.7459 | 97.27 | 0.333333 |
N#Cc1ccc(Br)cc1
| -2.972317 |
CHEMBL3248210
|
Solubility of compound at pH 7.4
| 182.02 | 2.32078 | 23.79 | 0 |
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(-c4ccccc4)cs3)CC2)CC1
| -4.017729 |
CHEMBL2069324
|
Aqueous solubility of the compound in at pH 7.4
| 463.607 | 3.43748 | 89.33 | 0.52 |
Cn1nccc1Cn1ccn2cc([N+](=O)[O-])nc2c1=O
| -4.435334 |
CHEMBL5280228
|
Solubility of the compound at pH 4.5 in acetate buffer measured after 24 hrs by LC-UV analysis
| 274.24 | 0.186 | 100.26 | 0.181818 |
COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(C)=O
| -4.704243 |
CHEMBL498419
|
Solubility at 50 mg in phosphate buffer at pH 7.4
| 459.546 | -0.8528 | 154.06 | 0.444444 |
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
| -3.69897 |
CHEMBL4863815
|
Solubility of the compound in lactate at pH 4 by UPLC analysis
| 4,766.372 | -19.99953 | 1,961.39 | 0.597156 |
CN(C)CCOc1ccc(C(=O)N(CC(=O)Nc2cc(F)cc(F)c2)C2CCCCC2)cc1
| -3.363467 |
CHEMBL1835887
|
Aqueous solubility of compound by chemiluminescent nitrogen detection analysis
| 459.537 | 4.3188 | 61.88 | 0.44 |
COc1cc2nc(Nc3ccc(F)cc3)nc(NCc3ccccc3)c2cc1OC
| -5.79588 |
CHEMBL4074904
|
Aqueous solubility of the compound at pH 6.5 by nephelometry
| 404.445 | 5.1418 | 68.3 | 0.130435 |
Cn1c(C(F)(F)F)nc2ccc(C(=O)O)cc21
| -3.393247 |
CHEMBL2022620
|
Aqueous solubility of the compound
| 244.172 | 2.2903 | 55.12 | 0.2 |
COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)cc32)c1C
| -4.30103 |
CHEMBL4211246
|
Aqueous solubility in pH 7.4 phosphate buffer at 120 uM after 24 hrs by HPLC method
| 634.689 | 4.06404 | 166.69 | 0.194444 |
Cc1ccc(Cl)c2oc3cc(N4CCC(C(=O)O)C4)ccc3c(=O)c12
| -3.152231 |
CHEMBL5180255
|
Aqueous solubility of the compound
| 357.793 | 3.81892 | 70.75 | 0.263158 |
C=CC(=O)Nc1ccccc1Nc1nc(N[C@H]2CC[C@H](N(C)C)CC2)ncc1Cl
| -3.113509 |
CHEMBL3590124
|
Solubility of the compound in aqueous phosphate buffer at 25 degC at pH 7.4 after 24 hrs
| 414.941 | 4.2828 | 82.18 | 0.380952 |
Cc1noc(C)c1Cn1cc(N2C(=O)c3ccccc3C2=O)cn1
| -4.920819 |
CHEMBL3898835
|
Solubility of the compound in pH 7.1 buffer measured after 24 hrs
| 322.324 | 2.33684 | 81.23 | 0.176471 |
Cc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(O)c3)cc12
| -5 |
CHEMBL1082758
|
Aqueous solubility of the compound
| 347.443 | 4.54532 | 72.03 | 0.1 |
O=c1c2c([nH]c3cc(F)c(F)cc13)CCCC2
| -4.744727 |
CHEMBL1802929
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 235.233 | 2.6851 | 32.86 | 0.307692 |
Cc1cccc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)n1
| -4.568636 |
CHEMBL3799111
|
Solubility of compound at pH 7.4 buffer
| 483.977 | 4.94232 | 96.44 | 0.208333 |
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](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)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
| -3.69897 |
CHEMBL4859695
|
Solubility of the compound in bis-tris propane at pH 8 by UPLC analysis
| 4,739.346 | -19.17443 | 1,938.53 | 0.6 |
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
| -4.739067 |
CHEMBL4224705
|
Aqueous solubility in pH 6.5 phosphate buffer
| 712.87 | 2.7734 | 185.13 | 0.571429 |
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
| -5.380791 |
CHEMBL163
|
Aqueous solubility of compound
| 720.962 | 5.9052 | 145.78 | 0.432432 |
CN(C)S(=O)(=O)c1cn(Cc2nc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2ccccc12
| -5.229642 |
CHEMBL4175427
|
Aqueous solubility of the compound in phosphate buffer at pH 6.5 by lyophilization-based spectrophotometry
| 509.053 | 3.3777 | 94.27 | 0.318182 |
COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCN1CCOCC1
| -4.875535 |
CHEMBL1089823
|
Aqueous solubility at pH 7.4
| 450.491 | 3.31792 | 93.39 | 0.32 |
CCN(C(=O)CO)[C@H]1CN(/C(=N\C#N)Nc2cccc(OC(F)F)n2)N=C1c1ccc(Cl)c(Cl)c1
| -5.244138 |
CHEMBL3818526
|
Aqueous solubility of the compound
| 526.331 | 3.16808 | 126.44 | 0.285714 |
Cn1nc(-c2ccc(C(=O)NC(C)(C)CO)cc2)s/c1=N\C1CCCC(O)C1
| -3.843529 |
CHEMBL185157
|
Solubility at pH 7.4
| 404.536 | 1.8535 | 99.74 | 0.55 |
NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
| -3.823909 |
CHEMBL598194
|
Solubility of the compound at pH 7.4
| 384.871 | 2.2254 | 99.93 | 0.315789 |
CS(=O)(=O)c1cccc(C(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
| -7.769551 |
CHEMBL2171019
|
Solubility of the compound at pH 7.4
| 511.471 | 4.5449 | 66.92 | 0.458333 |
Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(F)(F)F
| -6.273449 |
CHEMBL2165291
|
Aqueous solubility of the compound at pH 7.4 after 4 hrs
| 450.464 | 6.7682 | 94.86 | 0.2 |
COc1ccc(OC)c(Sc2ccccc2/C=N/NC(=N)N)c1.Cl
| -1.564517 |
CHEMBL473623
|
Aqueous solubility of the compound
| 366.874 | 3.09377 | 92.72 | 0.125 |
COc1cc2c(N3CCNCC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
| -3.950782 |
CHEMBL4279467
|
Aqueous solubility of compound at 200 uM at pH 7.4 after 18 hrs by spectrophotometric analysis
| 414.554 | 1.9787 | 65.99 | 0.636364 |
Cc1cc(Nc2nn(C3CC3)c3cnc(S(=O)(=O)N4CCC(OC(=O)CN(C)C)CC4)cc23)ccc1F.O=C(O)CC(O)(CC(=O)O)C(=O)O
| -2.036166 |
CHEMBL4639165
|
Solubility in pH 6.8 phosphate buffer at 1 mg at 25 degC by HPLC analysis
| 722.749 | 1.96672 | 241.79 | 0.483871 |
COc1cccc(C(=O)Nc2ccc3c(c2)[C@@H](NS(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@H](O)CC3)c1
| -6.229289 |
CHEMBL466019
|
Aqueous solubility atin 50 mM phosphate buffered saline at pH 6.8
| 508.64 | 4.5717 | 104.73 | 0.321429 |
CCOc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCC3)cc1.Cl
| -1.564183 |
CHEMBL4083999
|
Aqueous solubility of compound
| 373.924 | 4.9773 | 21.7 | 0.363636 |
CCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(=O)n(C(C)C)c2s1
| -4.376751 |
CHEMBL3114207
|
Aqueous solubility in phosphate buffer at pH 7.4
| 431.518 | 2.6554 | 107.25 | 0.4 |
CN(c1cccnc1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
| -4.327902 |
CHEMBL4866070
|
Solubility of compound in phosphate buffer at pH 7.4 measured after 24 hrs by LC-MS/MS analysis
| 391.41 | 2.9733 | 80.47 | 0.2 |
CN(CCOC(=O)ONC(=O)/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1
| -0.994929 |
CHEMBL5279588
|
Aqueous solubility of compound by HPLC method
| 790.713 | 1.1328 | 299.93 | 0.272727 |
CNCC(=O)Nc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2ccccc2N(C)C31
| -4.192522 |
CHEMBL4869383
|
Solubility of the compound in double distilled water
| 389.459 | 2.4727 | 80.47 | 0.272727 |
Cc1c(CC(=O)NC(CO[N+](=O)[O-])C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
| -4.043351 |
CHEMBL3104543
|
Solubility of the compound in phosphate buffer saline at pH 7.4 after 90 mins by HPLC analysis
| 519.507 | 2.31552 | 157.84 | 0.217391 |
COc1ccc(N(C(=O)CCN2CCN(C)CC2)S(=O)(=O)c2ccc3c(c2)c2ccccc2n3C)c(OC)n1.Cl
| -1.523961 |
CHEMBL4744545
|
Aqueous solubility of compound in water at pH 7.4 incubated at 20 degC by HPLC-UV analysis
| 588.13 | 3.5249 | 97.21 | 0.357143 |
[2H]C([2H])([2H])N1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(F)(F)F)cc13
| -4.154902 |
CHEMBL5080982
|
Aqueous solubility of compound in universal buffer at pH 3 at 100 uM incubated for 1.5 hrs under shaking condition by LC-MS/MS analysis
| 312.393305 | 4.3936 | 3.24 | 0.666667 |
C=CCSC1=CC(=O)C(N[C@H]2CC[C@H](N)CC2)=CC1=O.Cl
| -1.150782 |
CHEMBL4215804
|
Aqueous solubility of the compound in water by HPLC-UV spectrophotometric analysis
| 328.865 | 2.1065 | 72.19 | 0.466667 |
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O
| -1.499761 |
CHEMBL461101
|
Aqueous solubility of the compound
| 442.475 | 4.56484 | 114.59 | 0.12 |
CC(C)OC(=O)OC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
| -7.309726 |
CHEMBL1818728
|
Aqueous solubility of the compound in 0.1 M boric acid buffer at pH 9.0 after 4 hrs by HPLC method
| 448.899 | 5.1792 | 88.13 | 0.347826 |
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@@H]4CCCN4C(=O)CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H]4CCCN4C(=O)CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H]4CCCN4C(=O)CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H]4CCCN4C(=O)CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H]4CCCN4)C(=O)NCC(=O)N4CCC[C@H]4C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC(=O)N4CCC[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)NCC(=O)N4CCC[C@H]4C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC(=O)N4CCC[C@H]4C(=O)N4C[C@@H](O)C[C@H]4C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
| -3.853872 |
CHEMBL4127307
|
Solubility of the compound in distilled water assessed as paclitaxel by UV-vis spectrophotometric method
| 4,113.475 | -19.43242 | 1,505.79 | 0.654255 |
COC(=O)C1=C(CN2CCOCC2)NC(c2ccc(C)nn2)=NC1(C)c1ccc(F)cc1
| -3.110196 |
CHEMBL4521446
|
Aqueous solubility in 50 mM phosphate buffer at pH 6.5 after overnight incubation by HPLC based lyophilized solubility assay
| 439.491 | 1.94862 | 88.94 | 0.391304 |
CC(C)Oc1cc2c(cc1NC(=O)C1CCOCC1)n(C)c(=O)n2C
| -3.391629 |
CHEMBL3827158
|
Solubility of the compound in phosphate buffered saline at pH 7.4 by chemiluminescent nitrogen detection method
| 347.415 | 2.0293 | 74.49 | 0.555556 |
CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3C2=C/[N+](=N/C(=O)c3cccnc3)CC=C2)c2ccc(-c3ccc(F)cc3)cc21
| -4.89743 |
CHEMBL98090
|
Aqueous solubility (pH 7)
| 631.713 | 6.9088 | 92.57 | 0.142857 |
COc1ccc(S(=O)(=O)N(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)NO)cc1
| -1.367789 |
CHEMBL1232074
|
Solubility of the compound in water
| 466.465 | -2.9922 | 195.32 | 0.588235 |
O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C(NC1CC1)c1ccccc1
| -4.361534 |
CHEMBL1084106
|
Solubility at pH 7.4
| 367.836 | 3.6133 | 73.99 | 0.2 |
CC(C)C(=O)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1
| -6 |
CHEMBL1807910
|
Aqueous solubility of the compound in 0.01 M phosphate buffered saline at pH 7.4 after 2 hrs by turbidimetric method
| 314.776 | 3.6684 | 59.81 | 0.1875 |
COC(=O)CC[C@H](NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c1C)C(=O)N2)C(=O)OC
| -4 |
CHEMBL4208790
|
Aqueous solubility in pH 7.4 phosphate buffer at 120 uM after 24 hrs by HPLC method
| 630.654 | 2.77454 | 192.99 | 0.272727 |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC
| -4 |
CHEMBL3360776
|
Solubility in phosphate buffer
| 2,293.69 | -6.46716 | 919.41 | 0.596154 |
CN(CC[N+](C)(C)C)C(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2.[I-]
| -2.522103 |
CHEMBL1163543
|
Solubility in water by spectrophotometry
| 532.382 | -0.5596 | 78.51 | 0.26087 |
CCOC(=O)c1c(C)nc(OCc2cn(-c3ccnc4cc(Cl)ccc34)nn2)nc1-c1ccccc1
| -4.179011 |
CHEMBL4169929
|
Solubility in n-octanol at pH 7.4 after 24 hrs by HPLC analysis
| 500.946 | 4.99002 | 104.91 | 0.153846 |
O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
| -3.675185 |
CHEMBL8
|
Solubility (water, 22C, pH 7.2)
| 331.347 | 1.5833 | 74.57 | 0.411765 |
Nc1nc(-c2ccc(OCCCCO)cc2)cc(=O)[nH]1
| -4.022276 |
CHEMBL3127128
|
Solubility of the compound in phosphate buffer at pH 7.4
| 275.308 | 1.1704 | 101.23 | 0.285714 |
Br.Br.N=C(N)SCc1ccc(COc2ccc(OCc3ccc(CSC(=N)N)cc3)c3c2C(=O)c2ccccc2C3=O)cc1
| -4.106934 |
CHEMBL4793465
|
Solubility in water by spectrophotometry
| 758.558 | 7.02914 | 152.34 | 0.125 |
Cc1cc(C)c(N(C)c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)c(C)c1
| -4.958607 |
CHEMBL254318
|
Aqueous solubility at pH 7.3
| 455.533 | 5.92866 | 56.67 | 0.214286 |
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)CN2CCOCC2)c1=O)C(=O)C(F)(F)F
| -4.356378 |
CHEMBL14516
|
Aqueous solubility
| 522.524 | 2.0582 | 109.74 | 0.44 |
O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)Cc1cccc3ccccc13)CC2
| -2.871377 |
CHEMBL2385901
|
Solubility of the compound in aqueous buffer at pH 7
| 416.452 | 4.1456 | 62.54 | 0.2 |
CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
| -4.646873 |
CHEMBL473417
|
Aqueous solubility at pH 6.5
| 421.305 | 4.7112 | 76.13 | 0.052632 |
C[C@H](O)CN1C(=O)c2c3c(c(O)c(=O)n2[C@@]12CC[C@H]1C[C@H]12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3
| -4.008774 |
CHEMBL3623814
|
Aqueous solubility of the compound at pH 7
| 501.942 | 2.4642 | 103.08 | 0.48 |
O=C(Nc1cccnn1)N1CCN(c2nccc(-c3ccc(F)c(F)c3)n2)CC1
| -5.107854 |
CHEMBL3113273
|
Solubility of the compound in aqueous buffer at pH 6.8 by HPLC analysis
| 397.389 | 2.5659 | 87.14 | 0.210526 |
CN(C)C1(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)CC1
| -4.473758 |
CHEMBL4591850
|
Solubility of compound at pH 7 incubated for 24 hrs by LC/UV analysis
| 446.529 | 0.4197 | 111.95 | 0.52381 |
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