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
|
|---|---|---|---|---|---|---|---|
Cc1nc(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccccn5)cn4n3)c2)c(C)o1
| -5.481486 |
CHEMBL4439991
|
Solubility of the compound in pH 7.4 phosphate buffered saline at 50 uM after overnight incubation by LC-MS analysis
| 429.415 | 3.84954 | 111.1 | 0.090909 |
NC(=O)c1cc(-c2ccccc2)cc2c(C3CCCNC3)c[nH]c12
| -3.370807 |
CHEMBL1761510
|
Aqueous solubility of the compound
| 319.408 | 3.4008 | 70.91 | 0.25 |
COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(NC4CCN(C)CC4)nc23)cc1OC
| -4.070581 |
CHEMBL4638840
|
Aqueous solubility of compound at pH 6.8 incubated for 24 hrs by HPLC/UV analysis
| 458.566 | 4.1688 | 89.94 | 0.307692 |
CCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](COC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](N)CC(=O)O)C(C)C)O4)c(=O)nc3o2)cc1
| -1.675043 |
CHEMBL1688786
|
Aqueous solubility of the compound at 25 DegC after 24 hrs
| 709.797 | 2.5146 | 216.52 | 0.555556 |
COc1cc2c3c(c4ccc(NS(C)(=O)=O)cc4c2cc1OC)CN1CCCC[C@@H]1C3
| -4.802025 |
CHEMBL3623795
|
Solubility of the compound in phosphate buffer at pH 7.4
| 440.565 | 4.2923 | 67.87 | 0.416667 |
NC(=O)c1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
| -4.522879 |
CHEMBL518178
|
Aqueous solubility in phosphate buffered saline
| 335.327 | 1.2107 | 138.74 | 0.0625 |
Cc1cc(Nc2cccc(Cl)c2)n2nc(C(C)(F)F)nc2n1
| -4.113509 |
CHEMBL1956284
|
Aqueous solubility of the compound at pH 6.5
| 323.734 | 3.94142 | 55.11 | 0.214286 |
CC(C)(O)c1cc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1
| -3.465735 |
CHEMBL481398
|
Aqueous solubility at pH 7.4
| 438.355 | 4.5158 | 83.48 | 0.428571 |
Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2N2CCN(C)CC2)c1Cl
| -4.316953 |
CHEMBL4847277
|
Solubility of the compound at pH 7.4 by potentiometric titration method
| 566.077 | 4.51322 | 91.14 | 0.333333 |
CCCn1c(CN2C(=O)COc3c2cc(Cl)cc3[N+](=O)[O-])nnc1-c1ncccc1C
| -3.743179 |
CHEMBL1779342
|
Solubility of the compound in phosphate buffered saline
| 442.863 | 3.54572 | 116.28 | 0.3 |
O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
| -5.695456 |
CHEMBL604303
|
Solubility at pH 7.4
| 495.971 | 3.5092 | 104.74 | 0.333333 |
NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(C[C@H]4CCCN4)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2
| -4.065502 |
CHEMBL2071277
|
Aqueous solubility of the compound at pH 7.4 after 24 hrs by chemiluminescent nitrogen detection
| 428.928 | 1.91 | 122.78 | 0.5 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1
| -1.904364 |
CHEMBL20
|
Solubility in NaOH-NaHCO3 buffer at pH 9.57
| 222.251 | -0.8561 | 115.04 | 0.25 |
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNCC5COCCOCCOCCOCCO5)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
| -3.902681 |
CHEMBL3613677
|
Solubility of the compound in water at pH 7
| 959.096 | 4.30892 | 259.49 | 0.612245 |
O=c1[nH]nc2cc(CN3CC[C@H](O)C3)c3ccc(-c4ccc[nH]4)cc3n12
| -4.39794 |
CHEMBL2012872
|
Equilibrium solubility of the compound at pH 7.4
| 349.394 | 1.7375 | 89.42 | 0.263158 |
C/C(O)=C(\C#N)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(Cl)cccc2Cl)cc1F
| -2.336014 |
CHEMBL5093505
|
Aqueous solubility of compound by UPLC method
| 520.266 | 6.00848 | 111.45 | 0.190476 |
O=C(N[C@H]1Cc2ccccc2N(C[C@H](O)CO)C1=O)c1cc2cc(Cl)sc2[nH]1
| -4.79588 |
CHEMBL396724
|
Solubility in water
| 419.89 | 1.9237 | 105.66 | 0.263158 |
c1cn2cc(-c3cnc4cc[nH]c4n3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
| -5.30103 |
CHEMBL4643695
|
Solubility of compound at pH 7.4
| 467.537 | 2.932 | 99.5 | 0.28 |
COC(=O)CCC(=O)/N=c1/sc(S(N)(=O)=O)nn1C
| -2.136677 |
CHEMBL91512
|
Solubility (in phosphate buffer)
| 308.341 | -1.4905 | 133.71 | 0.5 |
COC(=O)C(=C(/C)c1cc(OC)cc(OC)c1)/C(=C\c1ccccc1)C(=O)NCc1cccnc1
| -2.47032 |
CHEMBL462383
|
Solubility in water
| 472.541 | 4.4453 | 86.75 | 0.178571 |
O=C(O)c1cc(-c2ccc(C3CCNC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
| -5.992058 |
CHEMBL5094130
|
Aqueous solubility of the compound at pH 7.4
| 461.483 | 6.9677 | 49.33 | 0.178571 |
CC(C)OC(=O)C1=CN(C(=O)c2cccc(OCCCN3CCOCC3)c2)CC(C)(C)c2c1[nH]c1ccccc21
| -3.665056 |
CHEMBL602061
|
Equilibrium solubility in 0.5% methylcellulose/2% Tween-80 in water
| 545.68 | 4.9951 | 84.1 | 0.4375 |
CCN(C)/N=N/c1ccc(C(=O)O)cc1
| -1.425969 |
CHEMBL9704
|
Solubility in sorensen's phosphate buffer at pH 7.4 and 25 degrees Centigrade.
| 207.233 | 2.3352 | 65.26 | 0.3 |
CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2)nc2nc(N)sc12
| -4.657577 |
CHEMBL2349310
|
Solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs by HPLC analysis
| 403.577 | 4.3407 | 96.95 | 0.421053 |
CCCCCOC(=O)CCCNC(=O)NC1CCCCC1
| -2.295861 |
CHEMBL302070
|
Solubility in sodium phosphate buffer (0.1 M, pH 7.4) at 25 degrees C was determined
| 298.427 | 3.1319 | 67.43 | 0.875 |
O=C(Nc1ccc(Cl)c(Cl)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
| -2.221849 |
CHEMBL4755668
|
Aqueous solubility of compound at pH 7
| 414.292 | 5.4819 | 54.46 | 0.142857 |
CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(OCCO)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
| -4.782516 |
CHEMBL293430
|
Solubility (phosphate-buffered saline, pH =7.4)
| 752.909 | 3.7199 | 178.48 | 0.372093 |
CC1(C)OCC(=O)Nc2cc(Nc3nc(NCC(F)(F)F)c4occc4n3)ccc21
| -5.304518 |
CHEMBL4069365
|
Solubility in pH 5 FeSSIF at 0.2 mg sonicated for 10 mins followed by incubation for 2 days by HPLC analysis
| 421.379 | 4.1444 | 101.31 | 0.315789 |
CCCC(=O)OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])OC(=O)CCC.[Na+].[Na+]
| -0.397977 |
CHEMBL286299
|
The aqueous solubility in phosphate buffer
| 429.037 | -4.1233 | 132.86 | 0.777778 |
CN(Cc1cc2cc(CCO)n3cc(C(=O)NCc4ccc(Cl)cc4)c(=O)c(c1)c23)C[C@@H](O)c1cnccn1
| -4.506765 |
CHEMBL1082562
|
Aqueous solubility of the compound
| 546.027 | 2.9641 | 120.06 | 0.241379 |
O=C(O)COc1ccc2nc(-c3cn(-c4ccc(O)c(F)c4)nn3)ccc2c1
| -4.011965 |
CHEMBL3899123
|
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
| 380.335 | 2.7906 | 110.36 | 0.052632 |
O=C1CCCN1c1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(C(=O)Nc1ccc(C(F)(F)F)cc1)CC2
| -4.684647 |
CHEMBL3581734
|
Aqueous solubility of the compound at pH 6.8
| 580.535 | 5.5058 | 98.82 | 0.230769 |
O=C1CN(CCc2cc3cc(CN4CCOCC4)cc4c(=O)c(C(=O)NCc5ccc(Cl)cc5)cn2c34)CCN1
| -6.14773 |
CHEMBL1096402
|
Aqueous solubility at pH 7.0
| 562.07 | 2.2804 | 95.39 | 0.366667 |
CSc1nc(Nc2cccc(O)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
| -4.981342 |
CHEMBL3394083
|
Aqueous solubility of the compound after 24 to 36 hrs by LC/MS/MS analysis
| 411.918 | 4.9775 | 75.86 | 0.15 |
COc1cc2c(cc1O)oc(=O)c1c2c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)c2c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3ccn21
| -7.014349 |
CHEMBL4792392
|
Aqueous solubility of compound in deionized water by HPLC-HRMS analysis
| 823.757 | 0.1079 | 281.3 | 0.375 |
COc1cc(/C=N/Nc2nccs2)c2c(c1OCc1ccc(Cl)cc1Cl)CN1CCc3cc4c(cc3C1C2)OCO4
| -2.506245 |
CHEMBL4167212
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 3 hrs by UV detection assay
| 609.535 | 6.8677 | 77.44 | 0.266667 |
CC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@H]1OC)Cc1c-3nc2cc3c(cc2c1-c1ccncc1)OCO3.Cl
| -2.661155 |
CHEMBL3402095
|
Solubility in water
| 549.967 | 3.3071 | 122 | 0.285714 |
Cc1c2c(n3c1CCNCC(O)CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
| -3.768234 |
CHEMBL1760606
|
Aqueous solubility of the compound
| 410.518 | 1.95822 | 109.38 | 0.478261 |
CCCn1c(CN2C(=O)COc3c2cc(Cl)cc3[N+](=O)[O-])nnc1-c1ccc(Cl)cn1
| -5.665844 |
CHEMBL1779338
|
Solubility of the compound in phosphate buffered saline
| 463.281 | 3.8907 | 116.28 | 0.263158 |
CCN1CCN(C(=O)c2cn3c4c(cccc24)CCC3C2CCCCC2)CC1
| -3.522362 |
CHEMBL1209572
|
Aqueous solubility of the compound at phosphate buffer solution of pH 7
| 379.548 | 4.4866 | 28.48 | 0.625 |
Cc1nc(OCc2cn(-c3ccnc4cc(Cl)ccc34)nn2)nc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OC(C)C
| -4.218029 |
CHEMBL4166501
|
Solubility in n-octanol at pH 7.4 after 24 hrs by HPLC analysis
| 559.97 | 5.28672 | 148.05 | 0.185185 |
Cn1nncc1-c1cc(-c2ccc(C(N)=O)cc2)cc(-c2ccc(C#N)cc2)n1
| -4.49485 |
CHEMBL4244986
|
Solubility in pH 6 MES buffer by dynamic light scattering assay
| 380.411 | 3.18168 | 110.48 | 0.045455 |
COc1c(NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C
| -4.484126 |
CHEMBL4098935
|
Aqueous solubility of the compound at pH 7.2
| 488.566 | 3.0628 | 133.91 | 0.347826 |
CCOC(=O)C1=C(C)Cc2nc(N3CCC(C(=O)NS(=O)(=O)Cc4ccccc4)CC3)c(C#N)cc2C1
| -5.524329 |
CHEMBL5270058
|
Solubility of compound in water incubated for 24 hrs under shaking condition by LC-MS/MS analysis
| 522.627 | 2.79408 | 129.46 | 0.407407 |
Brc1cccc(Nc2ncnc3cc(NCCc4c[nH]cn4)ncc23)c1
| -1.455932 |
CHEMBL338114
|
Solubility in water was determined
| 410.279 | 3.9086 | 91.41 | 0.111111 |
O=c1cc(I)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -1.932834 |
CHEMBL220442
|
Solubility in distilled water
| 370.099 | -2.2473 | 124.78 | 0.555556 |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
| -3.196422 |
CHEMBL4780098
|
Aqueous solubility of compound in acetate buffer at pH 4.5 measured after 24 hrs by UPLC analysis
| 2,986.591 | -13.70749 | 1,281.01 | 0.694656 |
O=C(NCCO)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1
| -3.882729 |
CHEMBL2443036
|
Solubility of the compound in neutral buffer at pH 7
| 401.331 | 2.1754 | 168.19 | 0.111111 |
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OC(=O)[C@@H](N)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.Cl
| -3.492144 |
CHEMBL565873
|
Aqueous solubility of the compound in phosphate buffered saline after 90 mins by laser nephelometry at pH 4
| 465.078 | 5.4587 | 81.75 | 0.807692 |
Cn1c(-c2ccnc(NC3CCOCC3)n2)cc2c1CCNC2=O
| -3.387216 |
CHEMBL4079515
|
Aqueous solubility of compound in pH 7.4 solution after 24 hrs
| 327.388 | 1.3589 | 81.07 | 0.470588 |
CC(=O)OCCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1
| -2.551297 |
CHEMBL104666
|
Solubility (buffer pH 7.4)
| 327.405 | 0.1224 | 120.6 | 0.444444 |
O=C(/C=C/c1cc(O)ccc1O)CC(=O)c1cccc(O)c1O
| -4.49485 |
CHEMBL4551077
|
Aqueous solubility of the compound at 1 mg measured after 12 hrs by shake flask method
| 314.293 | 2.3643 | 115.06 | 0.058824 |
C=C[C@]1(C)C[C@@H](OC(=O)NC(=O)c2ccc(OC)cc2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1OP(=O)([O-])[O-].[Na+].[Na+]
| -1.033071 |
CHEMBL576301
|
Aqueous solubility of the compound
| 621.575 | -2.2141 | 154.12 | 0.62069 |
CCCCCCOc1ccc(C(=O)CCN(C)C)c(N(C)C)c1
| -3.744727 |
CHEMBL552742
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 320.477 | 3.8461 | 32.78 | 0.631579 |
CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=O)N(CC)Cc4ccccc4F)ccc3OC(C)(C)[C@H]2O)cc1
| -4.732922 |
CHEMBL228277
|
Aqueous solubility at pH 6.5
| 540.657 | 4.6019 | 95.94 | 0.344828 |
COc1cnc(-n2cnc3cnc(-c4ccc(F)cc4C)cc32)cn1
| -4.79588 |
CHEMBL4854064
|
Aqueous solubility of compound
| 335.342 | 3.33362 | 65.72 | 0.111111 |
CN1CCOc2cc(OC(=O)c3ccccc3)cnc21
| -3.886057 |
CHEMBL1682829
|
Equilibrium solubility of the compound at pH 7.4
| 270.288 | 2.1294 | 51.66 | 0.2 |
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3ccccc3)CC2)CC1
| -2.568636 |
CHEMBL2171991
|
Aqueous solubility of the compound in at pH 7.4
| 380.492 | 2.31398 | 76.44 | 0.590909 |
Cc1nc2cc(NC(=O)c3cc4sc(N5CCOCC5)nc4s3)ccc2o1
| -5.688772 |
CHEMBL5280742
|
Solubility of the compound at pH 7.4
| 400.485 | 3.89632 | 80.49 | 0.277778 |
C[C@@H]1CN(c2noc(C3CC3)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1
| -5.318759 |
CHEMBL2086691
|
Aqueous solubility of the compound at pH 7.4 in phosphate buffer
| 418.461 | 2.29778 | 117.09 | 0.428571 |
NC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)oc1N
| -4.319343 |
CHEMBL377928
|
Solubility at pH 7.4
| 271.198 | 2.0415 | 95.14 | 0.090909 |
CN(Cc1ccc2nccn2c1)c1nnc(-c2ccc(-c3ccccc3Cl)cc2)o1
| -5.958607 |
CHEMBL4754609
|
Aqueous solubility of the compound
| 415.884 | 5.3411 | 59.46 | 0.086957 |
Cn1cc(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
| -4.107905 |
CHEMBL2071202
|
Aqueous solubility of the compound at pH 7.4 after 24 hrs by chemiluminescent nitrogen detection
| 359.821 | 1.695 | 110.75 | 0.375 |
CC(C)c1nc(CN(C)C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2ccno2)C(C)C)cs1
| -5.185366 |
CHEMBL347565
|
Solubility (buffer pH 7.4)
| 704.894 | 5.4367 | 158.92 | 0.432432 |
CCC1Cc2cc(C#N)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21
| -4.280546 |
CHEMBL4293624
|
Aqueous solubility of the compound in phosphate buffer at pH 6.5 by lyophilization-based HPLC-UV analysis
| 324.336 | 2.60098 | 92.32 | 0.277778 |
C[C@H](N)C(=O)N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.Cl.O
| -1.158081 |
CHEMBL1202633
|
Aqueous solubility
| 474.892 | 0.952 | 149.16 | 0.45 |
O=C1N=C(Nc2ccc(O)cc2)S/C1=C/c1ccc(N2CCOCC2)cc1
| -6.302692 |
CHEMBL3401995
|
Solubility in pH 7.4 buffer after 18 hrs by UV spectroscopy based microSol assay
| 381.457 | 3.3112 | 74.16 | 0.2 |
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](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
| -5.329356 |
CHEMBL428647
|
Aqueous solubility of the compound
| 853.918 | 3.7357 | 221.29 | 0.446809 |
CCCNCc1cc(-c2ccccc2F)n2c1cnc1cc(Cl)ccc12
| -4.322391 |
CHEMBL4127712
|
Solubility of the compound in water at 500 ug/mL by HPLC method
| 367.855 | 5.4466 | 29.33 | 0.190476 |
CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)N(CC(C)C)CC(C)C)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O
| -4.481486 |
CHEMBL3220752
|
Solubility of the compound in phosphate buffered saline at pH 7.4 after 4 hrs by LC-MS/MS analysis
| 892.148 | 4.4702 | 214.91 | 0.591837 |
C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccncc2C#N)cn1
| -5.318759 |
CHEMBL2087086
|
Solubility of the compound in aqueous phosphate buffer at pH 7.4 at 25 degC after 24 hrs
| 446.393 | 2.43918 | 117.09 | 0.368421 |
COc1ccc(CC(=O)NCCCn2c(=O)c3cc(F)ccc3n3c(=S)[nH]nc23)cc1
| -5.139769 |
CHEMBL4745902
|
Aqueous solubility of compound
| 441.488 | 2.60349 | 93.42 | 0.238095 |
O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cccnc3n2)cc1)Nc1cccc(CO)c1
| -4.661544 |
CHEMBL4092544
|
Aqueous solubility of the compound at pH 7.4 at 200 uM after 90 mins by UV-spectrophotometric method
| 456.506 | 3.6647 | 112.5 | 0.2 |
CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1F
| -4.178766 |
CHEMBL1079180
|
Solubility in phosphate buffer at pH 6.5 by lyophilization solubility assay
| 482.965 | 3.7429 | 110.69 | 0.380952 |
O=C(O)C1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)OC1
| -3.787812 |
CHEMBL4069786
|
Solubility of the compound at pH 7
| 460.456 | 4.4939 | 91.34 | 0.434783 |
CCCC[C@H](OC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCCCNC(C)=O)C(N)=O)[C@@H](C)O
| -2.915653 |
CHEMBL4744987
|
Aqueous solubility of compound in phosphate buffer at pH 7.4 measured after 24 hrs by UPLC analysis
| 3,293.916 | -11.95589 | 1,391.45 | 0.693878 |
CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCCC#N)nc(NCc3csc(-c4ccccc4)n3)n2)cc1
| -5.221849 |
CHEMBL2164113
|
Solubility of the compound in phosphate buffered saline at pH 7.4 after 1 hr
| 617.805 | 4.83258 | 148.82 | 0.366667 |
COc1ccc(S(=O)(=O)N(CC(=O)NO)C[C@H](O)CO)cc1
| -1.223171 |
CHEMBL1632637
|
Solubility of the compound in water
| 334.35 | -1.4555 | 136.4 | 0.416667 |
CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCc3cn(CCCNC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](Cc4ccccc4)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc4cccc(Cl)c4)nn3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
| -2.392808 |
CHEMBL5186540
|
Water solubility of the compound
| 1,729.441 | 8.1524 | 487.6 | 0.423529 |
CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
| -4.259782 |
CHEMBL3327078
|
Solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4
| 387.402 | 3.7438 | 70.67 | 0.555556 |
CC12CC3CC(C)(C1)CC(NC(=S)NCc1ccccc1)(C3)C2
| -5 |
CHEMBL4129627
|
Aqueous solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4
| 328.525 | 4.3997 | 24.06 | 0.65 |
CC(C)OC(=O)C1=CN(C(=O)c2ccc(CN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21
| -3.311215 |
CHEMBL603086
|
Equilibrium solubility in 0.5% methylcellulose/2% Tween-80 in water
| 501.627 | 4.7262 | 74.87 | 0.4 |
COc1ccc2c3c1CCCC3CN(C(=N)N)C2.Cl
| -1.219472 |
CHEMBL542028
|
Aqueous solubility at room temperature
| 281.787 | 2.24597 | 62.34 | 0.5 |
COc1cc2nnc(C(N)=O)c(Nc3cc(C)ccc3F)c2cc1N1CCN(C)CC1
| -4.657577 |
CHEMBL1683037
|
Aqueous solubility of the compound
| 424.48 | 2.68022 | 96.61 | 0.318182 |
CCCc1cc(=O)[nH]c(SCc2nnc(-c3ccccc3)o2)n1
| -4.091515 |
CHEMBL2069798
|
Aqueous solubility of the compound in HBSS buffer at pH 7.4
| 328.397 | 3.0647 | 84.67 | 0.25 |
Cc1ccc(C(C)C)cc1OC(=O)CCCC(=O)N[C@@H](CCCCN)C(=O)O
| -0.696549 |
CHEMBL4459491
|
Aqueous solubility of compound at 50 mg after 1 hr by HPLC analysis
| 392.496 | 2.89252 | 118.72 | 0.571429 |
N#Cc1c(O)nc(SCc2cccc(Cl)c2)c2c1CCCC2
| -5.519618 |
CHEMBL1911587
|
Aqueous solubility of the compound
| 330.84 | 4.48338 | 56.91 | 0.294118 |
O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc(Cl)c1)CC2
| -4.189558 |
CHEMBL2386077
|
Solubility of the compound in water at pH 4.9
| 386.81 | 3.7169 | 62.54 | 0.2 |
CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCC(O)CC4)CC3)n2)CC1
| -4.130525 |
CHEMBL2392838
|
Solubility of the compound in phosphate buffer at pH 6.4
| 580.755 | 3.3879 | 120.66 | 0.566667 |
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
| -4.953424 |
CHEMBL729
|
Aqueous solubility of compound
| 628.814 | 4.32814 | 120 | 0.432432 |
CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
| -3.777364 |
CHEMBL1258904
|
Solubility in 0.1M sodium phosphate buffer at pH 7.4
| 359.348 | 3.1077 | 70.67 | 0.5 |
O=c1c2c([nH]c3cc(C(F)(F)F)ccc13)CCCCCC2
| -4.886057 |
CHEMBL1802881
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 295.304 | 4.2059 | 32.86 | 0.4375 |
O=C(O)C1CCN(c2ccc3c(=O)c4c(C(F)(F)F)ccc(Cl)c4oc3c2)C1
| -3.614647 |
CHEMBL5187304
|
Aqueous solubility of the compound
| 411.763 | 4.5293 | 70.75 | 0.263158 |
C=CC(=O)N1CC[C@@H](Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)C1
| -3.592655 |
CHEMBL4097703
|
Aqueous solubility of the compound at 1 mg
| 391.431 | 2.4437 | 95.5 | 0.285714 |
CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccc(C(C)(C)C)cc4)ccc3N2C1
| -5.707291 |
CHEMBL603219
|
Solubility at pH 7.4
| 509.672 | 4.6572 | 79.28 | 0.5 |
CCCCCCOc1ccc(C(=O)CCN2C(=O)CCC2=O)cc1
| -4.537602 |
CHEMBL551046
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 331.412 | 3.3675 | 63.68 | 0.526316 |
C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1
| -3.829738 |
CHEMBL3426137
|
Solubility of the compound in pH 7 solution
| 388.431 | 2.60608 | 96.93 | 0.285714 |
CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2cnccc21
| -3.628932 |
CHEMBL4066349
|
Solubility in phosphate buffered saline
| 387.417 | 1.191 | 89.04 | 0.333333 |
CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCNC(=O)c2ccc(N3CCN(C(=O)CCCn4c(=S)[nH]c5ccccc5c4=O)CC3)cc2)cc1)c1ccccc1
| -4.651695 |
CHEMBL5094584
|
Aqueous solubility of the compound
| 861.081 | 8.21229 | 139.77 | 0.235294 |
NC(=O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1
| -5.045757 |
CHEMBL4130255
|
Solubility of the compound in pH 7.4 phosphate buffer saline after 1 hr by chemiluminescence nitrogen detection method
| 405.457 | 5.7881 | 81 | 0 |
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