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
|
|---|---|---|---|---|---|---|---|
Cc1[nH]c(=O)c2c(N)nn(C)c2c1-c1ccccc1
| -5.104304 |
CHEMBL1813629
|
Aqueous solubility of the compound by HPLC analysis
| 254.293 | 1.81922 | 76.7 | 0.142857 |
Cc1cn(-c2cccc(OS(N)(=O)=O)c2)cn1.Cl
| -1.662674 |
CHEMBL545088
|
Solubility in water at pH 5.0
| 289.744 | 1.18482 | 87.21 | 0.1 |
O=C(O)c1c(O)c(C2(c3ccc(Cl)cc3)CC2)nc2c(C(F)(F)F)cccc12
| -2.580226 |
CHEMBL1215851
|
Aqueous solubility of the compound at pH 9
| 407.775 | 5.3907 | 70.42 | 0.2 |
O=c1[nH]n(Cc2ccsc2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12
| -3.893296 |
CHEMBL226856
|
Aqueous solubility of the compound
| 359.794 | 2.2945 | 87.72 | 0.0625 |
CC(C)(C)NC(=O)Nc1nc(Cl)c(CCc2ccccc2)n(CC(=O)Nc2ccccc2C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1=O
| -4.638272 |
CHEMBL3125628
|
Solubility of the compound in phosphate buffered saline at pH 7.4 after 1 hr by LC-MS/MS analysis
| 733.169 | 5.3781 | 168.36 | 0.242424 |
COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H]5CCCO5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
| -4.95051 |
CHEMBL3121236
|
Amorphous solubility of the compound in 25 mM aqueous phosphate buffer at pH 6.5 after 24 hrs by HPLC analysis
| 713.839 | 6.7371 | 145.54 | 0.341463 |
Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CN4CCCC4)ccc23)cc1Cl
| -4.398859 |
CHEMBL521013
|
Aqueous stability at pH 7.4
| 501.059 | 6.49718 | 69.77 | 0.222222 |
Clc1ccc(C2(c3nnc4c(C5CC5)cccn34)CC2)cc1
| -3.610268 |
CHEMBL3318978
|
Solubility at pH 7.4
| 309.8 | 4.34 | 30.19 | 0.333333 |
N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccccc2)CC1
| -3.19382 |
CHEMBL2164676
|
Aqueous solubility of the compound in at pH 7.4
| 354.454 | 1.78138 | 76.44 | 0.55 |
CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O
| -3.30103 |
CHEMBL1289110
|
Solubility of the compound in 0.1 M phosphate buffer at 600 uM at pH 7.4 after 24 hrs by LC/MS/MS analysis
| 436.961 | 4.1926 | 86.71 | 0.380952 |
Cn1nncc1-c1cnn([C@H](CCOC(F)F)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)c[n+]2[O-])c1
| -3.765483 |
CHEMBL5170592
|
Equilibrium solubility of compound at pH 6.8 by HPLC analysis
| 580.358 | 4.2243 | 115.41 | 0.217391 |
CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
| -3.680234 |
CHEMBL129198
|
Aqueous solubility of the compound at pH 6.8 by automated polarized light microscopy analysis
| 277.755 | 2.2089 | 39.34 | 0.357143 |
CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
| -6.336688 |
CHEMBL3137309
|
Solubility of the compound in pH 7.4 solution
| 868.457 | 8.6599 | 172.03 | 0.377778 |
Cc1c(F)c(N2CC[C@H](N)C2)nc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1
| -3.699388 |
CHEMBL348416
|
Solubility was measured at PH - 7.2 buffer
| 400.385 | 2.20792 | 101.45 | 0.25 |
Cn1c([N+](=O)[O-])cnc1COc1ccccc1
| -5.677781 |
CHEMBL1668878
|
Aqueous solubility of the compound at pH 7.5 at 25 degC
| 233.227 | 1.9073 | 70.19 | 0.181818 |
Cc1ccc2c(c1)N(c1ccc(NCCNC3CCOCC3)cc1)C(=O)C(C)(C)c1ncc(Cl)cc1-2
| -4.323133 |
CHEMBL4642502
|
Solubility of the compound in JP2 buffer at pH 6.8
| 505.062 | 5.84682 | 66.49 | 0.37931 |
S=C(NCCCCNC(=S)NCC12CC3CC(CC(C3)C1)C2)NCC12CC3CC(CC(C3)C1)C2
| -3.853872 |
CHEMBL4125780
|
Aqueous solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4
| 502.838 | 5.1276 | 48.12 | 0.928571 |
Cc1cc2nc(-c3ccc(N)cc3O)oc2cc1C
| -6 |
CHEMBL1773684
|
Aqueous solubility of the compound by turbidimetry
| 254.289 | 3.39944 | 72.28 | 0.133333 |
CC[C@@H](Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O)c1ccccc1OCCN1CCCC1
| -3.09691 |
CHEMBL4786381
|
Aqueous solubility of the compound at pH 7.4
| 515.658 | 4.47092 | 88.49 | 0.433333 |
CCCCCCOc1ccc(C(=O)CCN2CCOCC2)c(Cl)c1Cl
| -6.30103 |
CHEMBL550497
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 388.335 | 4.8575 | 38.77 | 0.631579 |
CCCCn1ccc(-c2ccc(S[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)cc1=O
| -2.874107 |
CHEMBL4237270
|
Solubility of the compound in pH 6.8 JP2 buffer
| 435.542 | 1.51582 | 112.15 | 0.5 |
COc1cc(F)ccc1-c1cc2c(cn1)ncn2-c1ccc(OC(F)F)cc1
| -5.522879 |
CHEMBL4849166
|
Aqueous solubility of compound
| 385.345 | 4.8366 | 49.17 | 0.1 |
O=C(NCc1c(F)cccc1F)Nc1ccc2[nH]ncc2c1
| -4.781445 |
CHEMBL225560
|
Solubility in water
| 302.284 | 3.1628 | 69.81 | 0.066667 |
CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OCOP(=O)([O-])[O-].[Na+].[Na+]
| -0.92595 |
CHEMBL3740500
|
Aqueous solubility of the compound
| 514.375 | -6.0618 | 145.54 | 0.857143 |
CC(=O)O[C@@]12COC1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccsc4)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
| -5.229861 |
CHEMBL433328
|
Aqueous solubility was determined
| 797.92 | 2.8998 | 215.22 | 0.585366 |
O=C1/C(=C/c2c(-c3ccccn3)[nH]c3ccccc23)Oc2cc(O)cc(O)c21
| -5.091508 |
CHEMBL1089423
|
Aqueous solubility at pH 7.4
| 370.364 | 4.2573 | 95.44 | 0 |
Cc1ccc(-c2c[nH]cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
| -4.045757 |
CHEMBL2059860
|
Aqueous solubility of the compound at pH 7.4
| 384.439 | 4.61142 | 79.9 | 0.086957 |
CCN(CC)C[C@@H](O)COCCOCCOCCOc1cccc(C(=O)Nc2sc3c(c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)CCC(C)(C)C3)c1
| -4.026872 |
CHEMBL5194399
|
Solubility of compound in phosphate buffer at pH 7.4
| 811.364 | 7.0827 | 130.95 | 0.512821 |
Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(CN3CCN(S(N)(=O)=O)CC3)cc2)nc2sccc12
| -4.067364 |
CHEMBL4746941
|
Solubility in water at pH 7 at 0.1 to 10 mg
| 575.72 | 4.70192 | 137.47 | 0.25 |
COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3c(C)nccc23)n1
| -5.39794 |
CHEMBL3421971
|
Aqueous solubility of the compound at pH 7.4
| 443.555 | 3.84272 | 71.34 | 0.32 |
COc1ccn2cc(-c3cccc(-c4cncc(OC[C@H]5CCCO5)c4)c3)nc2c1C(N)=O
| -3.920819 |
CHEMBL2414330
|
Aqueous solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4 after 24 hrs
| 444.491 | 3.7286 | 100.97 | 0.24 |
CCOc1ccc2nc(S(N)(=O)=O)sc2c1
| -3.634014 |
CHEMBL18
|
Solubility at a pH 7.2 phosphate buffer, 37 degrees celsius (N=6)
| 258.324 | 1.3424 | 82.28 | 0.222222 |
CC[C@H](C)[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=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](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](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)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=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
| -3.809668 |
CHEMBL4855949
|
Solubility of the compound in bis-tris propane at pH 8 by UPLC analysis
| 4,565.14 | -22.17639 | 2,001.99 | 0.614213 |
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
| -2.985796 |
CHEMBL349346
|
Solubility (buffer pH 4)
| 695.865 | 4.67064 | 158.67 | 0.384615 |
N#Cc1cnc2c(Br)cc(NCc3cn(CCN4CCOCC4)cn3)cc2c1Nc1ccc(F)c(Cl)c1
| -3.928218 |
CHEMBL230870
|
Aqueous solubility at pH 7.4
| 584.881 | 5.54588 | 91.03 | 0.269231 |
O=c1cc(-c2ccc(F)cc2O)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2[nH]1
| -5.346787 |
CHEMBL5075126
|
Solubility in water
| 423.753 | 4.8735 | 70.39 | 0.052632 |
Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2ncnc2n1
| -4.148742 |
CHEMBL1784567
|
Aqueous solubility of the compound in phosphate buffer at pH 6.5
| 351.304 | 4.83372 | 55.11 | 0.083333 |
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](CCCNC(=N)N)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 |
CHEMBL4860423
|
Solubility of the compound in lactate at pH 5 by UPLC analysis
| 4,409.083 | -19.05706 | 1,824.51 | 0.664948 |
CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1
| -4.920819 |
CHEMBL473384
|
Aqueous solubility at pH 7.4
| 420.513 | 4.4173 | 110.69 | 0.5 |
Cc1cncc(COC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)c1
| -5.032259 |
CHEMBL160358
|
Solubility (buffer pH 7.4)
| 667.807 | 5.05202 | 151.77 | 0.342105 |
CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N(CC)CC)c(C(F)F)c1F)C(F)(F)F
| -3.939302 |
CHEMBL4643697
|
Solubility of the compound at pH 7
| 632.649 | 4.4887 | 128.7 | 0.541667 |
C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ncc(Oc3ccccc3)cc2C)C1
| -5.045757 |
CHEMBL5176542
|
Aqueous solubility of compound in phosphate buffer pH 7 at 10 mM for 3 days with stirring by UV-HPLC analysis
| 554.632 | 5.38242 | 116.76 | 0.206897 |
COc1ccccc1COCCCOc1ccc([C@@H]2[C@@H](OCc3cc(OC)c4ccccc4c3)CNC[C@H]2OC[C@H](O)CO)cc1
| -4.420345 |
CHEMBL1276276
|
Aqueous solubility of the compound at pH 6.6 buffer
| 631.766 | 4.8533 | 107.87 | 0.405405 |
CCn1c(CCCc2ccc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
| -7.431798 |
CHEMBL3264930
|
Solubility of the compound in aqueous buffer at pH 7.4 after 24 hrs by LC-MS/MS analysis
| 608.808 | 7.0536 | 85.99 | 0.277778 |
CN1CCN(C(=O)COc2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1
| -3.69897 |
CHEMBL5197315
|
Solubility of the compound in phosphate buffer by high throughput method
| 446.429 | 3.5937 | 67.79 | 0.318182 |
CC(=O)Nc1ccc(NC(=O)c2c[nH]c3c(Cl)cccc3c2=O)cc1
| -4.459671 |
CHEMBL5280296
|
Solubility of the compound in water by UV spectophotometry analysis
| 355.781 | 3.3922 | 91.06 | 0.055556 |
CCc1n(Cc2ccc3ccccc3n2)cc[n+]1Cc1ccc2ccccc2c1.[Br-]
| -2.30103 |
CHEMBL3925779
|
Aqueous solubility of the compound
| 458.403 | 2.14 | 21.7 | 0.153846 |
COc1ccccc1NC(=O)c1c(N)cccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
| -3.177555 |
CHEMBL4059914
|
Solubility in ethanol after 24 to 72 hrs by HPLC based shake flask method
| 427.438 | 3.2707 | 141.63 | 0.05 |
NS(=O)(=O)c1nnc(NC(=O)CCNCc2cc(=O)oc3cc(Cl)ccc23)s1
| -1.207608 |
CHEMBL161032
|
Solubility (hydrochloride salt) in buffer at pH 7.4 and at 25 degree celsius.
| 443.894 | 1.0637 | 157.28 | 0.2 |
Cl.Cl.O=[N+]([O-])c1cc(CSc2nnn(CCCN3CCN(Cc4ccccc4)CC3)n2)cc([N+](=O)[O-])c1
| -1.679854 |
CHEMBL4060244
|
Solubility in pure water at room temperature by HPLC method
| 571.491 | 3.8333 | 136.36 | 0.409091 |
CC(C)=CCOc1cc(C(C)C)ccc1C
| -3.614857 |
CHEMBL4530173
|
Aqueous solubility of compound at 50 mg after 1 hr by HPLC analysis
| 218.34 | 4.46342 | 9.23 | 0.466667 |
COc1cc2ncnc3c2cc1OCCOCCOc1cc(F)c(Cl)cc1N3
| -6.491055 |
CHEMBL5182465
|
Solubility in neutral aqueous solutions after 24 hrs by HPLC analysis
| 405.813 | 3.9623 | 74.73 | 0.263158 |
O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
| -4.619789 |
CHEMBL3707392
|
Solubility of compound in water
| 415.371 | 4.077 | 64.55 | 0.190476 |
OC1CCc2cccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1
| -4.224171 |
CHEMBL404165
|
Solubility in phosphate buffered saline at pH 7.4
| 385.389 | 4.7556 | 58.04 | 0.238095 |
O=C1c2c(c(N3CCCS3(=O)=O)c3cccnc3c2O)CN1Cc1ccc(F)cc1
| -5.552842 |
CHEMBL254524
|
Aqueous solubility at pH 7.3
| 427.457 | 2.7754 | 90.81 | 0.238095 |
NS(=O)(=O)c1ccc(-c2nc(NC(=O)N(CCC(c3ccc(F)cc3)c3ccc(F)cc3)CCN3CCOCC3)sc2Cl)cc1
| -5.830082 |
CHEMBL3093427
|
Solubility of the compound in phosphate buffered saline
| 676.211 | 5.7774 | 117.86 | 0.290323 |
CCn1c(NC(C)C)nc2c(C3CCCN(C(C)=O)C3)csc2c1=O
| -3.197579 |
CHEMBL3403367
|
Solubility of the compound in phosphate buffer at pH 6.8
| 362.499 | 3.0241 | 67.23 | 0.611111 |
COc1cc(/C=N/n2cnnc2)c2c(c1OCc1ccc(F)cc1)CN1CCc3cc4c(cc3C1C2)OCO4
| -3.455097 |
CHEMBL4281050
|
Aqueous solubility of the compound in pH 7.4 phosphate buffer at 1 mg after 3 hrs by UV absorption analysis
| 527.556 | 4.2712 | 83.23 | 0.275862 |
CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2
| -3.657577 |
CHEMBL597754
|
Solubility at pH 7.0
| 530.655 | 0.4098 | 142.42 | 0.625 |
C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(Oc3ccccc3)cc2C)C1
| -5.154902 |
CHEMBL5181715
|
Aqueous solubility of compound in phosphate buffer pH 7 at 10 mM for 3 days with stirring by UV-HPLC analysis
| 554.632 | 5.38242 | 116.76 | 0.206897 |
C=CC(=O)N(C)CCOc1cncnc1-c1ccc(CN2CCN(CC(C)(C)C)CC2=O)c(C)c1
| -4.566958 |
CHEMBL5180944
|
Solubility of the compound at pH 7
| 479.625 | 3.16552 | 78.87 | 0.481481 |
NS(=O)(=O)c1ccc(N/C(S)=N/C(CO)C(=O)O)cc1
| -1.136677 |
CHEMBL148069
|
Solubility (in uM) in pH 7.40 at 25 degree C
| 319.364 | -0.5228 | 142.08 | 0.2 |
CN1CCN(CCCNc2ncc3cc(C(=O)Nc4cc(C(=O)NC(CCN)c5ccccc5)ccc4Cl)c(=O)[nH]c3n2)CC1
| -2.955735 |
CHEMBL3094434
|
Aqueous solubility of the compound
| 632.169 | 3.0931 | 161.37 | 0.34375 |
COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)C2
| -3.689827 |
CHEMBL4283853
|
Aqueous solubility of the compound in phosphate buffer at pH 6.5 by lyophilization-based HPLC-UV analysis
| 401.459 | 3.3906 | 86.99 | 0.454545 |
Fc1cc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccnc3)[nH]c2cc1F
| -5.958607 |
CHEMBL4205151
|
Aqueous solubility of the compound at pH 7.4 measured after 24 hrs by HPLC analysis
| 463.452 | 2.8137 | 109.67 | 0.227273 |
Cn1cc(-c2ccc3c(=O)n(C)cc(-c4cccc(NS(C)(=O)=O)c4)c3c2)cn1
| -5.886057 |
CHEMBL4227902
|
Solubility of the compound at pH 7.4
| 408.483 | 2.9775 | 85.99 | 0.142857 |
CNC(=O)CN(C)[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1
| -7.103628 |
CHEMBL384112
|
Solubility in acetate buffer at pH 5
| 520.489 | 5.9335 | 41.57 | 0.48 |
O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1/C=C/c1ccccc1
| -8.109416 |
CHEMBL4215604
|
Aqueous solubility of the compound in EtOH: 1/15 M phosphate buffer at pH 7.4 1:1 by HPLC method
| 463.147 | 7.2712 | 37.38 | 0 |
CCc1nc2c(N3CCNCC3)ccnc2n1Cc1cccc(F)c1
| -1.30103 |
CHEMBL4175829
|
Solubility of compound in water
| 339.418 | 2.5907 | 45.98 | 0.368421 |
COc1cc(OCCN(C)C)c2[nH]c(C(=O)N3CC(CCl)c4ccc(N)cc43)cc2c1
| -4.327902 |
CHEMBL346480
|
Solubility in 0.1 M phosphate buffer (pH 7.0) at room temperature.
| 442.947 | 3.6819 | 83.82 | 0.347826 |
CCn1c(N[C@H]2CC[C@H](C(=O)O)CC2)nc2ccsc2c1=O
| -2.853836 |
CHEMBL3403357
|
Solubility of the compound in phosphate buffer at pH 6.8
| 321.402 | 2.5332 | 84.22 | 0.533333 |
CCCCCCCc1cn(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)nn1
| -5.094676 |
CHEMBL1209384
|
Aqueous solubility of the compound at pH 7.4
| 385.512 | 2.1192 | 92.07 | 0.571429 |
CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6ncccc6c5)CC4)cccc3[nH]2)cc1
| -5.376248 |
CHEMBL474992
|
Aqueous solubility at pH 7.4
| 475.64 | 6.3978 | 48.05 | 0.290323 |
CN(C)CC(C)(C)COc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2[Si](C)(C)C)cc1
| -3.466725 |
CHEMBL2381902
|
Aqueous solubility of the compound in 25 uM phosphate buffer at pH 6.5
| 506.723 | 6.0297 | 75.72 | 0.357143 |
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCOCCOCCOCCOCCOCCOCCO)ccc3nc2-1
| -0.962795 |
CHEMBL4452672
|
Solubility of the compound in phosphate buffered saline by UV-spectroscopic analysis
| 672.728 | 1.5503 | 166.26 | 0.558824 |
C[C@H]1OC(=O)N(c2nc(-c3cnc(N)nc3C(F)(F)F)cc(N3CCOCC3)n2)[C@H]1CO
| -4.585027 |
CHEMBL5203121
|
Aqueous solubility of compound in buffer at pH 7.4 by HPLC analysis
| 455.397 | 1.0772 | 139.82 | 0.5 |
COc1cccc(CNCCCNc2ccnc3cc(-c4cccc5ccccc45)ccc23)c1O
| -4.49485 |
CHEMBL1834912
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 463.581 | 6.361 | 66.41 | 0.166667 |
CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3c(F)cccc3F)c2n1
| -4.30103 |
CHEMBL508879
|
Solubility in Tris buffer at pH 8.0 by nephelometry
| 393.419 | 2.2807 | 106.66 | 0.294118 |
CN1CCN(CCO/N=C2C(=C3/C(=O)Nc4ccccc43)/Nc3ccccc3/2)CC1
| -5.304798 |
CHEMBL4102700
|
Solubility of the compound in water by spectrophotometric method
| 403.486 | 2.4436 | 69.2 | 0.304348 |
COC(=O)N(C)COc1ccc(NC(C)=O)cc1
| -1.339989 |
CHEMBL212258
|
Aqueous solubility of the compound
| 252.27 | 1.6795 | 67.87 | 0.333333 |
C[C@@](CCN1Cc2cc(C#CC#CC3CN(CCF)C3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
| -3.274307 |
CHEMBL4457739
|
Solubility of compound at pH 7 incubated for 24 hrs by LC/UV analysis
| 464.519 | 0.2268 | 111.95 | 0.52381 |
O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc(F)cc1F
| -5.696798 |
CHEMBL597815
|
Solubility at pH 7.4
| 497.506 | 3.134 | 104.74 | 0.333333 |
Cc1c2c(n3c1CCN(C(=O)[C@@H]1C[C@H](F)CN1)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
| -3.730524 |
CHEMBL1806511
|
Aqueous solubility of the compound at pH 7.4
| 537.68 | 3.56092 | 109.46 | 0.566667 |
Cc1csc(-c2nc(CC(C)C)[nH]c2-c2ccc3ncsc3c2)n1
| -1.102463 |
CHEMBL2207993
|
Solubility of the compound by HPLC analysis
| 354.504 | 5.31682 | 54.46 | 0.277778 |
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c(OCc3ccccc3)c2)cc1
| -3.4286 |
CHEMBL5172581
|
Aqueous solubility of the compound at pH 7.4
| 670.718 | 3.8426 | 177.05 | 0.16129 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3cccc(F)n3)cn1)C2
| -3.956974 |
CHEMBL1630553
|
Solubility of the compound in water at pH 7.0 by HPLC
| 371.328 | 2.3652 | 105.2 | 0.235294 |
Cc1cccc([C@@H](C)Nc2c(NCCCCCC(=O)NO)c(=O)c2=O)c1
| -1.05061 |
CHEMBL4245236
|
Solubility in pH 7.4 phosphate buffer solution at 100 uM after 24 hrs by HPLC method
| 359.426 | 2.24182 | 107.53 | 0.421053 |
CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2
| -4.809959 |
CHEMBL44183
|
Aqueous solubility at pH 7.4
| 374.444 | 3.1298 | 67.23 | 0.227273 |
O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CC(C(=O)NO)C1CCC(F)(F)CC1)c1cnc2ccccc2n1
| -4.630561 |
CHEMBL303673
|
Aqueous solubility of compound was determined
| 512.557 | 3.669 | 124.44 | 0.407407 |
CC(=O)N1c2ccc(-c3cnc(C(N)=O)nc3)cc2N(Cc2ccccc2CO)C[C@@H]1C1CC1
| -4.060481 |
CHEMBL4213809
|
Solubility of the compound in pH 7.4 phosphate buffered saline by chemiluminescent nitrogen detection method
| 457.534 | 2.8865 | 112.65 | 0.307692 |
COc1ccc(N(C(=O)CCN2CCCCC2)S(=O)(=O)c2ccc3c(c2)c2ccccc2n3C)c(OC)n1.Cl
| -1.488729 |
CHEMBL4742756
|
Aqueous solubility of compound in water at pH 7.4 incubated at 20 degC by HPLC-UV analysis
| 573.115 | 4.7634 | 93.97 | 0.357143 |
CC1=CC(=O)C(N(C)C)=CC1=O
| -1.297829 |
CHEMBL4204088
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 measured after 24 hrs by HPLC method
| 165.192 | 0.53 | 37.38 | 0.333333 |
COCC[n+]1ccc(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)cc1
| -1.068628 |
CHEMBL87937
|
Aqueous solubility
| 386.493 | 3.6679 | 48.64 | 0.333333 |
CC(C)(C)c1ccc(-c2cn3cncc3c(=O)[nH]2)cc1
| -3.783598 |
CHEMBL5275231
|
Solubility of compound at pH 7.4
| 267.332 | 2.9871 | 50.16 | 0.25 |
Cc1sc2nc1C(=O)N[C@@H]([C@H](O)c1ccccc1)c1nc(cs1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1C[C@H](O)[C@H](C)[C@H]1c1nc(cs1)-c1nc(cs1)-c1nc(-c3nc(C(=O)N[C@H]4CC[C@H](C(=O)O)CC4)cs3)ccc1-c1nc(cs1)C(=O)N[C@H]2CC(N)=O
| -3.26596 |
CHEMBL4449415
|
Aqueous solubility of the compound at 20 mg/ml after 24 hrs RP-HPLC based shake flask method
| 1,383.634 | 6.77822 | 397.12 | 0.306452 |
C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C(C)(C)C)on3)c2)CN1
| -3.899629 |
CHEMBL3747669
|
Aqueous solubility of the compound at pH 6.8
| 446.511 | 4.6235 | 107.1 | 0.333333 |
CN(C)CCOc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
| -6.69897 |
CHEMBL4572081
|
Solubility of compound in pH 6.8 sodium phosphate buffer at 10 mmol
| 504.652 | 5.8707 | 70.08 | 0.310345 |
COCCOCCOCCOCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC1CC1
| -1.582819 |
CHEMBL455277
|
Solubility in phosphate buffer at pH 7 and 25 degC
| 623.744 | 1.4153 | 159.75 | 0.677419 |
O=C(O)c1cc(-c2ccc3occc3c2)ncn1
| -2.466792 |
CHEMBL3407924
|
Aqueous solubility of the compound
| 240.218 | 2.588 | 76.22 | 0 |
NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
| -2.684981 |
CHEMBL226630
|
Solubility in phosphate buffer at pH 6.5
| 324.381 | 1.8982 | 131.34 | 0.733333 |
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