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chembl_aqsol

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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(=O)c2nc(-c3ccc(C(=O)O)cc3)[nH]c2n(C)c1=O
-4.045757
CHEMBL11048
Solubility in water
300.274
0.3255
109.98
0.142857
Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(NC4CCCN4)ccc3OC(F)(F)F)ncc1CC2
-3.767004
CHEMBL1774332
Solubility of compound at pH 7
488.474
2.8382
132.01
0.363636
COc1ccccc1NC(=O)c1c(NC(=O)CN)cccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
-2.447239
CHEMBL4065689
Aqueous solubility in water after 24 to 72 hrs by HPLC based shake flask method
484.49
2.5857
170.73
0.090909
OC[C@@H](O[C@H]1CCCN(Cc2ncc[nH]2)[C@H]1c1ccccc1)c1cc(Cl)cc(Cl)c1
-4.221849
CHEMBL4856290
Solubility of compound by pH 7 measured for 24 hrs by UPLC analysis
446.378
5.1724
61.38
0.347826
CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O
-1.331677
CHEMBL217179
Aqueous solubility of the compound
388.468
2.3829
109.98
0.7
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](Nc2ccccc2C(=O)C2CCCCC2)C(=O)O)cc1
-4.026463
CHEMBL2112020
Solubility in phosphate buffer at pH 7.4.
552.671
7.14232
101.66
0.323529
O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCCC(F)(F)C2)cc1
-1.707147
CHEMBL4065335
Aqueous solubility of the compound
509.503
5.0132
43.86
0.285714
O=C(O)c1ccc(CN2CCC[C@H](O[C@H](CO)c3cc(Cl)cc(Cl)c3)[C@@H]2c2ccccc2)c([N+](=O)[O-])c1
-3.958607
CHEMBL5183820
Solubility of compound at pH 7
545.419
6.0557
113.14
0.296296
CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC1CCCCC1)C(C)C
-5.107846
CHEMBL103940
Aqueous solubility (37 degree C)
769.125
6.9226
129.23
0.8
FC(F)(F)c1ccc2cc(CNC3CCCCCCC3)[nH]c2c1
-4.508638
CHEMBL5267051
Aqueous solubility of the compound in aqueous buffer at 100 uM incubated for 24 hrs under agitation condition by UV-Vis spectrophotometric analysis
324.39
5.3892
27.82
0.555556
CCOCc1ccc(C(=O)Nc2ccc3sc(CO)nc3c2)cc1
-4.431798
CHEMBL2088402
Aqueous solubility of the compound in sodium phosphate buffer at pH 7.4
342.42
3.5774
71.45
0.222222
CN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)cn3C)CC4)c2)CC1
-3.692504
CHEMBL1774328
Solubility of compound at pH 7
500.525
4.131
98.3
0.4
CC(C)(C)c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1
-3.933674
CHEMBL3741054
Solubility of compound in water
343.427
3.8075
62.76
0.473684
CCCCCCSc1cc(Cl)c(C(=O)CCN2CC2C)c(Cl)c1
-7.30103
CHEMBL561170
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
374.377
5.9427
20.08
0.611111
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccn(-c3ccc(C(F)(F)F)cc3)n1)C2
-4.879673
CHEMBL568332
Solubility in water at pH 7 at 20 degC
409.324
2.9736
97.24
0.294118
CCNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nc(N)c(F)cc4F)c3c2C)C1
-0.9975
CHEMBL3633520
Solubility of the compound in JP2 solution at pH 6.8 after 24 hrs at 25 degC by HPLC
447.417
2.18992
113.48
0.285714
Cc1c2c(cc[n+]1Cc1ccc(F)cc1)c1ccc(OCc3cccc(F)c3)cc1n2Cc1cccc(F)c1.[Br-]
-5.400453
CHEMBL2164692
Aqueous solubility of the compound
603.482
4.48732
18.04
0.121212
NS(=O)(=O)c1ccc(S(=O)(=O)CCCCO)c(F)c1
-1.859789
CHEMBL319397
Solubility (buffer pH 7.4)
311.356
0.0193
114.53
0.4
CC(C)CNCc1cccc(C(=O)c2csc(S(N)(=O)=O)c2)c1.Cl
-2.311131
CHEMBL555186
Solubility (pH 7.4, 25 degree C)
388.942
2.7939
89.26
0.3125
O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
-3.987748
CHEMBL597824
Solubility at pH 7.4
505.535
2.554
142.04
0.32
CN1Cc2cc(-c3ccc(-c4cncc([N-]S(=O)(=O)c5ccc(C#N)cc5)c4)s3)ccc2C1=O.[Na+]
-1.595752
CHEMBL4175414
Solubility of the compound in water at room temperature by HPLC method
508.56
2.33248
105.23
0.08
CCCCSc1nc(N2CCN(C)CC2)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
-4.60206
CHEMBL461328
Solubility in Tris buffer at pH 8.0 by nephelometry
458.563
2.3112
87.12
0.454545
O=C1CCN(C(=O)CCSc2ccc([N+](=O)[O-])c3nonc23)CC1
-4
CHEMBL3360528
Solubility in water
350.356
1.8047
119.44
0.428571
Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
-5.154902
CHEMBL2311578
Aqueous solubility of compound at pH 7
520.68
5.65492
86.97
0.296296
Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)nc(OCCCN3CCOCC3)n2)c(C)c1
-4.490703
CHEMBL2418592
Aqueous solubility of the compound in Britton-Robinson buffer at pH 6.5 after 48 hrs by shake-flask method
473.581
4.25684
108.22
0.384615
COCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC1CC1
-2.536881
CHEMBL478222
Solubility in phosphate buffer at pH 7 and 25 degC
447.532
1.3489
122.83
0.565217
CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(COC(=O)NCCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C
-3.394623
CHEMBL407612
Aqueous solubility
1,240.489
7.40302
340.82
0.320755
COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
-4.79588
CHEMBL4873416
Solubility of the compound in pH 7 phosphate buffer
711.577
10.17422
76.07
0.257143
CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)NCCC(=O)N2
-4.071948
CHEMBL566443
Aqueous solubility at pH 7.4
389.459
2.9992
79.26
0.227273
COc1ccc2[nH]c3c(c(=O)c2c1)CC(C)(C)CC3
-4.420216
CHEMBL1802649
Aqueous solubility of compound at pH 7.4 by HPLC analysis
257.333
3.0516
42.09
0.4375
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2OC2CCCC2)cc1
-4.175377
CHEMBL241742
Aqueous solubility of the compound
374.384
3.616
61.19
0.4375
Cc1cc(-c2ncc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C)ccn1
-3.677781
CHEMBL3188386
Aqueous solubility of compound in buffer of pH 6.8 after 24 hrs by UV-based high throughput assay
396.454
3.79364
93.55
0.130435
Cc1c2c(n3c1CCN(C(=O)C1(N)CCCC1)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
-4.003035
CHEMBL1807809
Aqueous solubility of the compound at pH 7.4
533.717
4.13242
123.45
0.580645
COc1ccc2[nH]c(=N)c3c4ccccc4cn3c2c1
-1.860121
CHEMBL3416405
Solubility in water at 25 degC sonicated for 10 mins by HPLC method
263.3
3.06187
53.28
0.0625
[Cl-].c1ccc2nc(Cn3c[n+](Cc4ccc5ccccc5n4)c4ccccc43)ccc2c1
-2.260217
CHEMBL3967983
Aqueous solubility of the compound
436.946
2.1258
34.59
0.074074
Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)sc2ccc(F)cc12
-2.794885
CHEMBL566666
Aqueous solubility at pH 4.0
492.62
4.62222
65.54
0.37037
CCCn1c2cc(OCCC(C)C)ccc2c2cc[n+](CC)c(C)c21.[Br-]
-3.352656
CHEMBL3415683
Aqueous solubility of the compound
419.407
2.24922
18.04
0.5
CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C
-3.776859
CHEMBL413213
Aqueous solubility
1,196.436
6.51652
331.59
0.294118
Cc1oc(=O)oc1COC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
-8.157195
CHEMBL1818733
Aqueous solubility of the compound in 0.1 M phosphate buffer at pH 5.2 after 4 hrs by HPLC method
430.84
4.32642
95.95
0.227273
CCCCNS(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
-4.070581
CHEMBL2391560
Aqueous solubility of the compound at 10 mM in phosphate buffer by LC-MS analysis
362.455
2.4817
100.19
0.294118
Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cc1F
-3.549751
CHEMBL4083087
Solubility of compound in buffer at pH 6.8 after 16 hrs by HPLC analysis
417.48
5.26372
60.77
0.192308
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCN1CCN(C)CC1)Cc1ccccc1
-2.861552
CHEMBL358152
Solubility at pH 7.4
727.029
3.3483
138.34
0.692308
O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
-2.724297
CHEMBL4207892
Aqueous solubility of the compound
503.524
6.4115
62.3
0.206897
Nc1ccn([C@@H]2O[C@H](COP3(=O)OCC[C@H](c4ccc(F)c(Cl)c4)O3)[C@@H](O)[C@@H]2O)c(=O)n1
-2.186635
CHEMBL2368512
Aqueous solubility in phosphate buffer at pH 7.4
491.796
1.5401
155.36
0.444444
Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4CCCC4)cc3c2[C@H](C)CNC(=O)N2CCC(c3ccccc3)C2)c1
-5.823909
CHEMBL400390
Solubility in 0.1 M phosphate buffer at pH 7.4
596.841
7.71584
68.44
0.444444
COC(=O)c1c(CN2CCC(S(C)(=O)=O)CC2)c(=O)c2ccc(F)cc2n1-c1ccccc1
-4.142958
CHEMBL2204096
Solubility of the compound in phosphate buffer at pH 6.4
472.538
2.9254
85.68
0.333333
CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]ncc3c2)c1F
-3.933494
CHEMBL1945165
Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs by HPLC analysis
411.846
3.1544
116.84
0.1875
Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(C)(=O)=O)cc2)cc1
-4.133108
CHEMBL252422
Solubility in water at pH 7
380.422
1.41962
116.17
0.235294
C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n([C@@H](C)c5cn(C)cn5)c(NC5(C)CC5)nc34)[nH]c21
-4.221849
CHEMBL4450494
Solubility of the compound in phosphate buffer solution at pH 7.4 incubated for 1 hr in shaker and subsequently equilibrated for 72 hrs by LC/MS analysis
457.538
3.5032
109.63
0.36
COC[C@H](NC(=O)c1cnc(C)o1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
-2.4436
CHEMBL483340
Solubility in ethanol-PS80 citrate buffer at pH 3.5 by HPLC analysis
516.551
-0.05548
161.39
0.48
COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(N2CCC(O)C2)nc(Nc2ccc(C#N)cc2)n1.Cl
-5.435366
CHEMBL5091072
Water solubility of compound at pH 7.4 at 0.1 to 10 mg by HPLC-UV analysis
544.999
4.91906
136.55
0.214286
O=C1CCOc2nc(OCc3ccccc3)ccc21
-4.19382
CHEMBL1682826
Equilibrium solubility of the compound at pH 7.4
255.273
2.6258
48.42
0.2
CC(F)(F)Cc1c[nH]c2ccccc12
-3.086186
CHEMBL3634034
Aqueous solubility of the compound at pH 6.5
195.212
3.3656
15.79
0.272727
CC(=O)OCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1
-2.551586
CHEMBL104442
Solubility (buffer pH 7.4)
313.378
-0.2677
120.6
0.375
CCc1ccccc1NC(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
-3.110748
CHEMBL4203332
Aqueous solubility of the compound
464.569
5.4541
65.54
0.206897
CC(=O)NC[C@H]1CN(c2ccc(OC[C@H](O)CNCCC(C)C)c(F)c2)C(=O)O1
-2.138107
CHEMBL3126089
Aqueous solubility of the compound by HPLC analysis
411.474
1.6624
100.13
0.6
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O
-4.107905
CHEMBL3400923
Solubility of the compound in phosphate buffer at pH 7.4 by chemi-luminescent nitrogen detection method
726.96
2.9378
186.04
0.692308
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
-2.566302
CHEMBL140
Aqueous solubility of the compound
368.385
3.3699
93.06
0.142857
O=C1CCN2c3nc(Nc4ccc(F)cc4)ncc3C=C(c3c(Cl)cccc3Cl)N12
-5.344668
CHEMBL214387
Aqueous solubility of the compound
442.281
5.1315
61.36
0.095238
NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccc4[nH]ccc4c3)CC1)C2
-3.974694
CHEMBL3606016
Solubility of the compound in aqueous ammonium acetate buffer at pH 7 after 24 hrs by LC-MS/MS analysis
388.471
2.8872
82.43
0.304348
COC(=O)c1ccc2oc(=S)n(C(=O)CCc3ccccc3)c2c1
-3.69897
CHEMBL1817729
Aqueous solubility of the compound in water
341.388
4.02339
61.44
0.166667
O=S1(=O)N=C(c2nc(Cc3ccc(F)cc3)c3ccccc3c2O)c2cccc(-c3cccnc3)c21
-5.217953
CHEMBL457325
Aqueous solubility of compound
495.535
5.272
92.51
0.035714
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ncccc4c3C2)CC1
-2.823909
CHEMBL2163360
Aqueous solubility of the compound at pH 7.4
391.475
2.42638
101.88
0.545455
O=c1c2c([nH]c3ccc(-c4ccc(OC(F)(F)F)cc4)cc13)CCSC2
-6
CHEMBL1802948
Aqueous solubility of compound at pH 7.4 by HPLC analysis
377.387
4.883
42.09
0.210526
Cc1csc(-c2nc(-c3ccc(C(N)=O)cc3)[nH]c2-c2ccc3c(c2)OCO3)n1
-6.652623
CHEMBL1957649
Solubility of the compound in water
404.451
4.00322
103.12
0.095238
CCCCCCCCSCC(=O)C(F)(F)F
-3.69897
CHEMBL89506
Solubility of the compound in sodium phosphate buffer at pH 7.4
256.333
4.2115
17.07
0.909091
CCOCCOCCOc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
-4.32605
CHEMBL438867
Solubility in sodium phosphate buffer at pH 7
402.535
4.2088
68.82
0.695652
O=C(c1ccn2c1CS[C@@H]2c1cccnc1)c1cn(C(=O)c2ccccc2S(=O)(=O)[O-])c2cc(-c3ccc(F)cc3)ccc12.[K+]
-2.167499
CHEMBL100201
Aqueous solubility (pH 7)
661.777
3.2652
114.09
0.060606
COc1ccccc1Oc1ccc2c(NCCCNCc3ccco3)ccnc2c1
-4.838632
CHEMBL1834710
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
403.482
5.2205
68.55
0.208333
O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
-4.769551
CHEMBL2391574
Aqueous solubility of the compound at 10 mM in phosphate buffer by LC-MS analysis
401.875
3.8895
88.16
0.052632
CC(C)(C)NC(=O)Nc1nc(Cl)c(COCc2ccccc2)n(CC(=O)Nc2ccccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O
-4.657577
CHEMBL3125630
Solubility of the compound in phosphate buffered saline at pH 7.4 after 1 hr by LC-MS/MS analysis
749.168
5.3097
177.59
0.242424
COCCn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2
-3.866461
CHEMBL1793894
Solubility of the compound at pH 7
546.554
2.578
123.66
0.44
COc1cc2c(c(OC)c1OC)C(c1cc(Cl)ccc1F)OCC(=O)N2
-4.236572
CHEMBL4217044
Aqueous solubility of the compound at pH 7.4
381.787
3.563
66.02
0.277778
NC(=O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4C(F)(F)F)cc23)cc1C1CCCC1
-4.920819
CHEMBL4127989
Solubility of the compound in pH 7.4 phosphate buffer saline after 1 hr by chemiluminescence nitrogen detection method
449.476
6.6722
71.77
0.230769
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)F)cc3)cn1)C2
-5.019486
CHEMBL1629770
Solubility of the compound in water at pH 7.0 by HPLC
418.356
3.4325
101.54
0.263158
Cc1nc(C)c(C(=O)N[C@@H](C(=O)Oc2ccc(-c3cc(=O)c4c(O)c(O)c(O)cc4o3)cc2)C(C)C)nc1C
-3.347859
CHEMBL4464384
Solubility in water
533.537
3.65206
172.08
0.25
Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(CO)c3)nc21
-3.739929
CHEMBL3763263
Solubility of compound at pH 7
325.412
2.9404
60.05
0.368421
C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@H]3CC=CCC3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
-6.154902
CHEMBL3133262
Solubility of the compound in phosphate buffered saline
755.99
5.8193
148.9
0.72093
C[C@]12CC[C@H](NS(C)(=O)=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12
-5
CHEMBL2057318
Aqueous solubility of the compound in phosphate buffer by turbidimetric method
411.608
3.1245
83.47
0.954545
COC(=O)C(CSc1ccc([N+](=O)[O-])c2nonc12)NC(=O)OCc1ccccc1
-4
CHEMBL3360530
Solubility in water
432.414
2.6911
146.69
0.222222
CCc1nc(COC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)cs1
-5.633382
CHEMBL156363
Solubility (buffer pH 7.4)
687.863
5.3675
151.77
0.378378
CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCN(C)CC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21
-3.82234
CHEMBL602895
Equilibrium solubility in 0.5% methylcellulose/2% Tween-80 in water
544.696
4.5202
78.11
0.4375
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N[C@@H](C)COC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
-2.833266
CHEMBL4227401
Aqueous solubility in pH 6.5 phosphate buffer
728.869
2.0098
194.36
0.571429
CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nn2)CC1
-4.24574
CHEMBL4850792
Solubility of the compound in water
464.883
4.1778
82.1
0.3
CC1(C)CN(C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c2ccccc21
-4.337242
CHEMBL3112865
Solubility of the compound in phosphate buffer at pH 7.4 by HPLC analysis
368.437
1.4734
78.53
0.45
Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(CCN3CCOCC3)CC2)nc2sccc12
-4.398071
CHEMBL4792909
Solubility of compound in water at pH 7.4
492.649
4.18062
86.54
0.5
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
-2.82485
CHEMBL477
Solubility was determined with phosphate buffer (0.10M, 5 mL).
267.245
-1.98
139.54
0.5
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
-4.764097
CHEMBL27769
Solubility of the compound in water at 35 degC
290.447
3.9591
37.3
0.947368
CCn1cc(C(=O)N2CCc3ccsc3C2Cc2ccc(OC)c(OC)c2)c2ccccc21
-4.818225
CHEMBL3742341
Solubility of compound in unbuffered water at pH 4.1
460.599
5.7222
43.7
0.296296
Cc1ccc(CN2CC[C@@H](N3CC[C@@H](c4ccc(O)cc4)[C@H](F)C3)C2=O)cc1
-5.281578
CHEMBL3892956
Aqueous solubility of the compound at pH 7.4
382.479
3.62912
43.78
0.434783
COCCN1CCN(c2nc(SCCc3ccccc3)c(C#N)c3c2COC(C)(C)C3)CC1
-4.30103
CHEMBL3400604
Aqueous solubility of the compound by nephlometric method
466.651
3.90778
61.62
0.538462
NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12
-3.200579
CHEMBL392760
Aqueous solubility at pH 8
380.882
2.7421
82.39
0.133333
N[C@H]1C[C@@H](CO)[C@H](c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)C1
-5.884208
CHEMBL5085145
Aqueous solubility of the compound at pH 7.4
505.536
6.704
83.55
0.233333
COc1cc(C(=O)N2CCCC2)ccc1-c1ccnc2[nH]c(C3CCNCC3)cc12
-3.229148
CHEMBL5170524
Solubility of the compound in phosphate buffer at pH 7.4
404.514
3.9415
70.25
0.416667
CCCC(=O)OCCN(CCN(CCOC(C)=O)CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O
-1.60206
CHEMBL95466
Aqueous solubility of the compound
606.582
-2.5076
248.9
0.666667
Cl.N#C/C(=C\c1cccc2cnccc12)c1c[nH]c2ccccc12
-2.651066
CHEMBL4293932
Solubility of the compound in 10% EtOH/50% PEG400/40% water at pH 5 by HPLC analysis
331.806
5.20208
52.47
0
O=C(O)c1ccc2c(C3CCCCC3)c(-c3cccs3)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1
-3.937611
CHEMBL600613
Equilibrium solubility at pH 7.2 with amorphous solid after 24 hrs by shake flask method
519.711
6.2025
65.78
0.533333
COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1.CS(=O)(=O)O
-4.686599
CHEMBL5091317
Water solubility of compound at pH 7.4 at 0.1 to 10 mg by HPLC-UV analysis
534.554
4.01246
193.47
0.12
CCS(=O)(=O)[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
-4.227273
CHEMBL1910420
Solubility of the compound in water
342.417
2.2733
109.54
0.6
Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CCN(C)CC2)c1=O
-3.068542
CHEMBL4757835
Aqueous solubility of the compound at pH 7.4
514.674
3.46982
82.5
0.433333
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ChEMBL Aqueous Solubility Dataset

The data was extracted from ChEMBL's Activity Database. It has been:

  • Filtered to remove non Aqueous Solubility Entries
  • Standardized various Aqueous Solubility Units (e.g., nM, μg/mL, μg·mL−¹) to LogS.
  • Refined using established datasets from previous research.
Column Name Description
smiles Simplified Molecular Input Line Entry System (SMILES) representation of chemical compounds.
logS Logarithm of the solubility of a compound in water.
chembl_id Unique identifier for the compound in the ChEMBL database.
MW Molecular weight of the compound, representing the sum of atomic masses in Daltons (g/mol).
LogP Partition coefficient (LogP) of the compound, indicating its lipophilicity or hydrophobicity.
TPSA Topological polar surface area of the compound, reflecting the molecule's polarity and transportability.
Complexity Molecular complexity, measured as the fraction of sp³ hybridized carbons in the molecule (0–1 range).
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