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
|
|---|---|---|---|---|---|---|---|
CCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)cc1
| -4.345111 |
CHEMBL344738
|
Aqueous solubility of the compound at 25 DegC after 24 hrs
| 398.459 | 3.0299 | 97.72 | 0.454545 |
O=C(O)c1ccccc1C(=O)OCn1ncc2cc(Nc3ncc(-c4ccc(Cl)cc4)o3)ccc21
| -4.180456 |
CHEMBL2380335
|
Aqueous solubility in phosphate buffer at pH 7.4
| 488.887 | 5.601 | 119.48 | 0.04 |
C[C@@H]1CC(=O)N(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)C1
| -3.886057 |
CHEMBL4874848
|
Solubility of compound in phosphate buffer at pH 7.4 measured after 24 hrs by LC-MS/MS analysis
| 382.399 | 2.1832 | 84.65 | 0.368421 |
Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
| -4.60206 |
CHEMBL2017971
|
Solubility of the compound at pH 7
| 343.391 | 0.189 | 102.52 | 0.5 |
Nc1nc(SC2CCCC2)nc2c1[nH]c(=O)c(=O)n2Cc1ccccc1
| -4.920819 |
CHEMBL462386
|
Solubility in Tris buffer at pH 8.0 by nephelometry
| 369.45 | 2.145 | 106.66 | 0.333333 |
CC1(C)Cc2nc(N3CCOc4ccc(Nc5ccc(-c6ccccc6)nn5)cc43)sc2C(=O)N1
| -4.958607 |
CHEMBL496940
|
Solubility in pH 7.4 buffer
| 484.585 | 4.9387 | 92.27 | 0.230769 |
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNC5CCCNC5=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
| -3.593675 |
CHEMBL4529027
|
Solubility of the compound in water at pH 7 by UV-vis spectrophotometric analysis
| 823.937 | 4.12232 | 242.44 | 0.534884 |
Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2ccccc2)nn1CC(=O)O
| -2.672125 |
CHEMBL3099133
|
Solubility of the compound at pH 7.4
| 446.528 | 4.36672 | 89.26 | 0.12 |
C[C@@H]1CN([C@@H](C)CN(C)C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1
| -3.920819 |
CHEMBL1873309
|
Aqueous solubility of the compound
| 711.901 | 6.1552 | 120.52 | 0.459459 |
CC1(C)CNc2c(cc(CCC(=O)N3CCN(CC(=O)N4CCOCC4)CC3)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1
| -3.803076 |
CHEMBL263806
|
Aqueous solubility at pH 7
| 826.074 | 3.7139 | 144.49 | 0.609756 |
O=c1cc(-c2ccc(C(F)(F)F)cc2O)n2nc(C3CC3)c(-c3ccc(Cl)c(Cl)c3)c2[nH]1
| -4.522879 |
CHEMBL5087352
|
Solubility in water
| 480.273 | 6.2652 | 70.39 | 0.181818 |
Cc1ccc(CC(=O)NCCCn2c(=O)c3cc(F)ccc3n3c(=S)[nH]nc23)cc1
| -4.518299 |
CHEMBL4762177
|
Aqueous solubility of compound
| 425.489 | 2.90331 | 84.19 | 0.238095 |
Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCC(=O)N3)sc2ccc(F)cc12
| -4.136517 |
CHEMBL567084
|
Aqueous solubility at pH 4.0
| 424.501 | 4.16972 | 74.33 | 0.227273 |
CC(=O)OC1=C(c2cccc3ccccc23)Oc2cc3ccccc3cc2-n2cccc21
| -4.531357 |
CHEMBL3617174
|
Solubility of compound in pH 3 aqueous solution after 12 hrs by HPLC analysis
| 417.464 | 6.565 | 40.46 | 0.035714 |
COc1ccc(C(=O)N2CCCC2=O)cc1
| -3.30103 |
CHEMBL36994
|
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
| 219.24 | 1.4578 | 46.61 | 0.333333 |
CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCCC(=O)O)CC1
| -4 |
CHEMBL3805372
|
Solubility of compound in pH 7.4 phosphate buffer
| 756.766 | 6.9956 | 112.51 | 0.485714 |
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
| -1.978174 |
CHEMBL4639165
|
Solubility in pH 5.8 phosphate buffer at 1 mg at 25 degC by HPLC analysis
| 722.749 | 1.96672 | 241.79 | 0.483871 |
c1ccc2[nH]c(Nc3ncc(CCNc4ncnc5ccsc45)s3)nc2c1
| -3.39794 |
CHEMBL1078827
|
Aqueous solubility at pH 4
| 393.501 | 4.4223 | 91.41 | 0.111111 |
CCCCCCOc1ccc(C(=O)CCN(C)C)cc1SC
| -4.045757 |
CHEMBL552105
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 323.502 | 4.502 | 29.54 | 0.611111 |
C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
| -3.639493 |
CHEMBL850
|
Solubility (at pH 7.4)
| 392.406 | 2.0816 | 100.59 | 0.473684 |
CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cc1F
| -3.769551 |
CHEMBL4069539
|
Solubility of compound in buffer at pH 6.8 after 16 hrs by HPLC analysis
| 445.534 | 6.0787 | 60.77 | 0.25 |
O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c1cccc2C(F)(F)F
| -4.920819 |
CHEMBL3112853
|
Solubility of the compound in phosphate buffer at pH 7.4 by HPLC analysis
| 408.38 | 1.7571 | 78.53 | 0.421053 |
CNC(=O)/C=C/c1ccc(C2(C)c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1
| -5.154902 |
CHEMBL4101120
|
Solubility of compound in buffer at pH 6.8 after 16 hrs by HPLC analysis
| 416.496 | 4.6167 | 52.57 | 0.192308 |
O=C(O)c1cc(-c2ccc(C34CCN(CC3)CC4)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
| -5.267623 |
CHEMBL4646514
|
Aqueous solubility at pH 4 by pION method
| 518.539 | 6.0556 | 71.25 | 0.275862 |
Clc1ccc2c(NCCCNc3ccnc(Cl)n3)ccnc2c1
| -5.995679 |
CHEMBL3116039
|
Solubility of the compound in octanol at pH 7.4 by HPLC analysis
| 348.237 | 4.2457 | 62.73 | 0.1875 |
O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cc1
| -3.774821 |
CHEMBL1615153
|
Solubility of the compound in 0.05 M phosphate buffer at pH 6.5
| 523.967 | 7.0932 | 84.22 | 0.25 |
Cc1[nH]c2ccc(Cl)cc2c(=O)c1Br
| -5.30103 |
CHEMBL1256315
|
Aqueous solubility of the compound at pH 7.4 by HPLC analysis
| 272.529 | 3.25242 | 32.86 | 0.1 |
Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)CN1/C(=N/C2=O)Nc2ccc(CN3CCN(C)CC3)cc21
| -3.756827 |
CHEMBL4537790
|
Aqueous solubility of compound in McIlvaine buffer at 1 mg/ml at pH 6.8 by HPLC-DAD/UV analysis
| 542.688 | 3.77492 | 91.12 | 0.466667 |
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]
| -2.045757 |
CHEMBL12089
|
Solubility of the compound in sodium phosphate buffer at pH 7 at 25 degC after 1 week by HPLC-ESIMS/MS analysis
| 371.82 | 0.1003 | 40.8 | 0.25 |
CC[C@H](C)C(=O)N1CCC(CC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1
| -4.284596 |
CHEMBL4763290
|
Solubility in sodium phosphate buffer at pH 7.4 at 1 mg incubated for 24 hrs by triple quadrupole mass spectrometry
| 404.404 | 4.3376 | 58.64 | 0.578947 |
COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3cccc(N(C)C)c3)ccc12
| -4.838632 |
CHEMBL1834708
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 474.58 | 5.8326 | 58.65 | 0.25 |
CC1(c2cc(NC(=O)n3ccc4cc(Oc5ncnc6c5CNC6)ccc43)n[nH]2)CC1
| -3.310691 |
CHEMBL3746941
|
Aqueous solubility of the compound at pH 6.8
| 415.457 | 3.6816 | 109.75 | 0.272727 |
O=C(CN1CCNCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
| -4.30103 |
CHEMBL525718
|
Aqueous solubility of the compound
| 574.647 | 1.7127 | 115.89 | 0.458333 |
CNCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C#N)cc1C
| -3.39792 |
CHEMBL3353962
|
Aqueous solubility of the compound at pH 7.4 by HPLC analysis
| 397.482 | 4.8843 | 106.89 | 0.166667 |
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)CN2C(=O)CCC2=O)c1=O)C(=O)C(F)(F)F
| -2.236579 |
CHEMBL325713
|
Aqueous solubility
| 534.491 | 1.875 | 134.65 | 0.36 |
COCCOc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C(=O)OC)cc43)[nH]c2c(OCCOC)c1OCCOC
| -2.941063 |
CHEMBL2419108
|
Solubility of the compound in water after 40 hrs
| 646.093 | 4.1998 | 153.8 | 0.419355 |
CC(=O)O[C@@]12CO[C@@H]1C[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)OC(C)(C)C)c4cccc(CO)c4)C[C@@](O)([C@@H](OC(=O)c4cccc(C#N)c4)[C@H]21)C3(C)C
| -4.886756 |
CHEMBL4294919
|
Solubility of the compound in water at 25 degC by reversed phase HPLC analysis
| 862.926 | 2.62358 | 268.47 | 0.555556 |
CC(C)(C)OC(=O)NCc1ccccc1NC(=O)c1cnc2ccccc2c1
| -4.400761 |
CHEMBL4799615
|
Solubility of compound in water
| 377.444 | 4.5118 | 80.32 | 0.227273 |
Cn1c(-c2ccccc2)cc2onc(-c3ccccc3)c2c1=O
| -3.769551 |
CHEMBL595840
|
Solubility at pH 7.4
| 302.333 | 3.8605 | 48.03 | 0.052632 |
CCCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
| -5.386329 |
CHEMBL302505
|
Solubility in sodium phosphate buffer 0.1M, pH 7.4 at 25 +/-1.5 degree C
| 350.503 | 3.768 | 67.43 | 0.9 |
Cc1nccnc1/C=C/C(=O)N1CCC=CC1=O
| -3.702854 |
CHEMBL4217102
|
Aqueous solubility of the compound in pure water by HPLC analysis
| 243.266 | 1.11332 | 63.16 | 0.230769 |
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4ccon4)cc3)C2c2ccccc2OC)cc1
| -4.459671 |
CHEMBL4544543
|
Solubility of compound in pH 6.8 sodium phosphate buffer at 10 mmol
| 482.492 | 5.1417 | 102.1 | 0.107143 |
O=C(NCc1ccc(Cl)cc1)c1cn2c(COCC(O)CO)cc3cc(CN4CCOCC4)cc(c1=O)c32
| -4.968979 |
CHEMBL1095386
|
Aqueous solubility at pH 7.0
| 540.016 | 2.1759 | 112.74 | 0.357143 |
CCn1c(NC(C)C)nc2c(-c3cccnc3)csc2c1=O
| -4.734074 |
CHEMBL3403358
|
Solubility of the compound in phosphate buffer at pH 6.8
| 314.414 | 3.3602 | 59.81 | 0.3125 |
CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(CN4CCOCC4)cc3)nc1-2
| -3.876148 |
CHEMBL550959
|
Solubility at pH 7
| 461.57 | 2.6462 | 97.2 | 0.44 |
N[C@H]1C[C@@H](CO)[C@H](c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)C1
| -5.007396 |
CHEMBL5085145
|
Aqueous solubility of the compound at pH 4
| 505.536 | 6.704 | 83.55 | 0.233333 |
CONC(=O)c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
| -4 |
CHEMBL3360513
|
Solubility in water
| 346.324 | 2.5734 | 120.39 | 0.071429 |
CC(C)(CF)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](N)C3)nc21
| -3.785766 |
CHEMBL150482
|
Solubility was measured at PH - 7.2 buffer
| 366.368 | 1.4758 | 101.45 | 0.470588 |
FC(F)(F)c1cccc(Nc2nc(Nc3cccnn3)ncc2Cl)c1
| -4.758171 |
CHEMBL4875918
|
Solubility of the compound in water
| 366.734 | 4.426 | 75.62 | 0.066667 |
CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4CN4CCOCC4)ccc3N2C1
| -4.118414 |
CHEMBL593222
|
Solubility at pH 7.4
| 446.573 | 1.6129 | 82.52 | 0.636364 |
FC(F)(F)c1cccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1
| -5.376751 |
CHEMBL1835095
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 439.481 | 6.0292 | 50.09 | 0.24 |
CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21
| -0.704355 |
CHEMBL1201314
|
Aqueous solubility of compound
| 354.367 | -1.4367 | 171.37 | 0.571429 |
O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5cccc(F)c5)nn34)cc2s1
| -2.931814 |
CHEMBL4537541
|
Equilibrium solubility in phosphate buffer in presence of 10% Labrasol at pH 7.4
| 550.645 | 4.145 | 109.57 | 0.24 |
CN1CCN(CC2CCN(c3cncc4[nH]c(-c5cc(F)cc(F)c5)nc34)CC2)CC1
| -3.90309 |
CHEMBL4749918
|
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
| 426.515 | 3.3669 | 51.29 | 0.478261 |
COc1ccccc1N1CCN(C2=NC3CCCCCC3C(=O)N2)CC1
| -4.713174 |
CHEMBL4517609
|
Aqueous solubility of the compound in pH 7.4 phosphate buffer at 200 uM incubated for 1 hr under shaking condition by UV spectra analysis
| 356.47 | 2.2519 | 57.17 | 0.6 |
[2H]C([2H])([2H])N1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(F)F)cc13
| -4.154902 |
CHEMBL5080404
|
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
| 294.403305 | 4.3124 | 3.24 | 0.666667 |
O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)[nH]c2CCN1[C@H](CO)c1ccc(F)c(Cl)c1
| -4.327902 |
CHEMBL4096522
|
Aqueous solubility of compound in pH 7.4 solution after 24 hrs
| 485.947 | 3.587 | 103.37 | 0.375 |
CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCC[C@H](O)C(=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
| -3.787624 |
CHEMBL265272
|
Aqueous solubility
| 1,226.462 | 5.87742 | 351.82 | 0.307692 |
Cc1cc(COc2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)ccn1
| -4.180456 |
CHEMBL2086676
|
Aqueous solubility of the compound at pH 7.4 in phosphate buffer
| 385.468 | 2.81612 | 80.68 | 0.5 |
COCC(C)N(CC(=O)Nc1cc(F)cc(F)c1)C(=O)c1ccc(-c2ccccn2)cc1
| -3.879493 |
CHEMBL1834685
|
Aqueous solubility of compound by chemiluminescent nitrogen detection analysis
| 439.462 | 4.1426 | 71.53 | 0.208333 |
Cc1ccc(C(C)C)cc1OC(=O)[C@@H](C)N.Cl
| -0.131003 |
CHEMBL4457251
|
Aqueous solubility of compound at 50 mg after 1 hr by HPLC analysis
| 257.761 | 2.79282 | 52.32 | 0.461538 |
CCn1c(NC(C)(C)C)nc2ccsc2c1=O
| -4.832086 |
CHEMBL3403351
|
Solubility of the compound in phosphate buffer at pH 6.8
| 251.355 | 2.6883 | 46.92 | 0.5 |
O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
| -4.515875 |
CHEMBL1910936
|
Aqueous solubility of the compound in phosphate buffer at pH 7
| 557.601 | 3.7729 | 103.43 | 0.354839 |
CCN(CC)c1ccc(OC)c2nc(-c3c(OC)cc(COC)cc3OC)c(Cl)cc12
| -5.721246 |
CHEMBL2160169
|
Aqueous solubility of the compound in Dulbecco's phosphate-buffered saline at pH 7.4 by high-throughput HPLC method
| 444.959 | 5.5736 | 53.05 | 0.375 |
Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1
| -5.632962 |
CHEMBL568851
|
Aqueous solubility at pH 7.4
| 429.499 | 5.00772 | 70.15 | 0.16 |
CC(F)(F)CCc1c[nH]c2ccccc12
| -3.939302 |
CHEMBL3632638
|
Aqueous solubility of the compound at pH 6.5
| 209.239 | 3.7557 | 15.79 | 0.333333 |
O=C(OC(C(O)CO)C(OC(=O)c1nn(Cc2cc(Cl)cc(Cl)c2)c2ccccc12)C(O)CO)c1nn(Cc2cc(Cl)cc(Cl)c2)c2ccccc12
| -5.932996 |
CHEMBL255357
|
Solubility in water
| 788.468 | 5.5536 | 169.16 | 0.222222 |
CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
| -5.705586 |
CHEMBL445932
|
Solubility at pH 7.4
| 507.675 | 5.0401 | 101.73 | 0.5 |
NS(=O)(=O)c1ccc(SCCCO)cc1
| -2.247168 |
CHEMBL104311
|
Solubility (buffer pH 7.4)
| 247.341 | 0.8085 | 80.39 | 0.333333 |
CCNC(=O)Nc1nc2cc(-c3ccn(CCN(C)C)c(=O)c3)c(OCC3CCOC3)nc2s1
| -2.290137 |
CHEMBL3263620
|
Aqueous solubility of the compound at pH 7.4
| 486.598 | 2.6383 | 110.61 | 0.478261 |
CC1(C)C[C@H](O)C[C@](C)(CNc2cccc(S(N)(=O)=O)c2)C1
| -3.364614 |
CHEMBL2011777
|
Solubility of the compound in phosphate buffer at pH 6.5
| 326.462 | 2.3232 | 92.42 | 0.625 |
COCc1ccc(-c2cc3c(N[C@@H](C)c4ccn(C)n4)c(C(N)=O)cnc3cc2F)cn1
| -4.161151 |
CHEMBL4166405
|
Aqueous solubility of the compound at pH 7.4 phosphate buffer using crystalline sample measured after 24 hrs by LC-UV analysis
| 434.475 | 3.5878 | 107.95 | 0.217391 |
C[C@H]1COCCN1c1cc(C2(S(=O)(=O)CCCO)CC2)nc(-c2ccc(NC(=S)NCCO)cc2)n1
| -4.337242 |
CHEMBL3410674
|
Aqueous solubility of the compound in pH 7.4 phosphate buffer after 24 hrs by LC-UV analysis
| 535.692 | 1.4337 | 136.91 | 0.541667 |
Cc1cnccc1COc1cnc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)nc1
| -4.346787 |
CHEMBL2086683
|
Aqueous solubility of the compound at pH 7.4 in phosphate buffer
| 399.495 | 3.20462 | 80.68 | 0.52381 |
O=C(Nc1ccc(C(F)(F)F)c(F)c1)NC1CCN(C(=O)C2CCCOC2)CC1
| -4.579163 |
CHEMBL4790379
|
Solubility in sodium phosphate buffer at pH 7.4 at 1 mg incubated for 24 hrs by triple quadrupole mass spectrometry
| 417.403 | 3.3836 | 70.67 | 0.578947 |
CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(CC)CC3)n2)cc1
| -3.941195 |
CHEMBL485351
|
Aqueous solubility at pH 7.4
| 466.615 | 3.89332 | 102.07 | 0.391304 |
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
| -4.508638 |
CHEMBL3125634
|
Solubility of the compound in phosphate buffered saline at pH 7.4 after 1 hr by LC-MS/MS analysis
| 739.217 | 6.1058 | 168.36 | 0.424242 |
CCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(OC)ncnc32)[C@@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC
| -4.677781 |
CHEMBL155799
|
Solubility (phosphate buffered saline)
| 534.61 | 3.6697 | 140.96 | 0.692308 |
O=[N+]([O-])c1ccc(SCC(O)CO)c2nonc12
| -2 |
CHEMBL3360533
|
Solubility in water
| 271.254 | 0.5763 | 122.52 | 0.333333 |
CCS(=O)(=O)N1CCC(c2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)CC1
| -4.060202 |
CHEMBL4642895
|
Solubility of the compound in phosphate buffer at pH 6.5 shaken for 2 hrs followed by overnight incubation
| 447.988 | 4.1596 | 70.58 | 0.454545 |
COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(C)=O)[nH]4)cc3)cc2)[nH]1)c1ccccc1
| -5.039926 |
CHEMBL3121235
|
Amorphous solubility of the compound in 25 mM aqueous phosphate buffer at pH 6.5 after 24 hrs by HPLC analysis
| 657.775 | 6.578 | 136.31 | 0.289474 |
COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CCCC56COC6)cc4)C3)o2)cc1
| -5.522879 |
CHEMBL3670644
|
Aqueous solubility of the compound in pH 7.4 HBSS buffer HPLC-MS analysis
| 476.533 | 3.0134 | 90.16 | 0.423077 |
CCCC[C@H](NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
| -4.476362 |
CHEMBL343782
|
Compound was evaluated for the solubility at pH 7.4
| 628.899 | 3.9075 | 122.21 | 0.75 |
CN(C)[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
| -3.979707 |
CHEMBL1910411
|
Solubility of the compound in water
| 293.367 | 2.4002 | 78.64 | 0.6 |
CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
| -5.69897 |
CHEMBL158784
|
Aqueous solubility in 0.01M phosphate buffered saline at pH 7.4 by turbidimetric solubility assay
| 487.412 | 4.7612 | 74.13 | 0.130435 |
Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2c1SCC2
| -3.457622 |
CHEMBL4474372
|
Aqueous solubility of the compound at pH at 2 by HPLC analysis
| 550.71 | 4.12952 | 134.23 | 0.37037 |
C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CC3CC3C2)c(Cl)c1Cl)C(F)(F)F
| -5.060481 |
CHEMBL4646545
|
Solubility of the compound at pH 7
| 629.51 | 3.9386 | 128.7 | 0.521739 |
CCOC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)OCC)=C(N2CC2)C1=O
| -2.862558 |
CHEMBL36016
|
Aqueous solubility of the compound
| 364.358 | -0.3152 | 116.82 | 0.5 |
O=C(O)c1nn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cc(Oc3ccccc3)ccc12
| -3.489455 |
CHEMBL5070753
|
Aqueous solubility of the compound by LC-MS/MS analysis
| 441.27 | 5.2421 | 81.42 | 0.045455 |
COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
| -2.713197 |
CHEMBL32
|
Aqueous solubility of the compound
| 401.438 | 2.3705 | 83.8 | 0.52381 |
Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-]
| -3.336299 |
CHEMBL2164716
|
Solubility of compound at pH 7.4
| 549.512 | 4.07002 | 18.04 | 0.121212 |
CSSCCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OP(=O)(O)O)c5ccccc65)cc4c3)cc2c1
| -5.522879 |
CHEMBL2158590
|
Solubility of the compound in 20% DMA and 80% buffer at pH 7 at 1.5 mg sonicated for 45 mins followed by centrifugation for 45 mins by UV/Vis spectroscopy
| 764.222 | 7.8488 | 176.85 | 0.171429 |
O=C(Nn1c(=S)[nH]c2ccc(F)cc2c1=O)c1ccc([N+](=O)[O-])cc1
| -4.079574 |
CHEMBL3740322
|
Solubility of compound in water by nephelometry
| 360.326 | 2.49029 | 110.03 | 0 |
COC(=O)c1ccc(C(C)n2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1
| -4.027174 |
CHEMBL226960
|
Aqueous solubility of the compound
| 425.828 | 2.5806 | 114.02 | 0.142857 |
O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)C(=O)N(c1ccccn1)[C@H]2c1ccccc1
| -6.522879 |
CHEMBL481025
|
Aqueous solubility of the compound
| 480.49 | 5.5026 | 65.54 | 0.269231 |
CN(C(=O)C(C)(C)C)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1
| -3.563868 |
CHEMBL552393
|
Aqueous solubility by chemiluminescent nitrogen detection
| 413.949 | 4.3113 | 43.86 | 0.391304 |
Fc1ccc(-c2nc3c(N4CCCN(CC5CC5)CC4)nccc3[nH]2)cc1F
| -3.69897 |
CHEMBL4761721
|
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
| 383.446 | 3.8252 | 48.05 | 0.428571 |
CC12CC3CC(C)(C1)CC(N1C(=O)C(=O)N(c4ccccc4F)C1=O)(C3)C2
| -3.69897 |
CHEMBL4647835
|
Solubility of compound in pH 7.4 sodium phosphate buffer
| 370.424 | 3.8699 | 57.69 | 0.571429 |
C[C@H](NC(=O)c1cccc(=O)[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
| -1.722813 |
CHEMBL4101256
|
Solubility of the compound in phosphate buffer at pH 7.2 at 10 mg/ml after 24 hrs by UV-HPLC method
| 397.431 | 0.5787 | 120.66 | 0.333333 |
CCCCCCCc1nnc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)o1
| -5.264926 |
CHEMBL1209326
|
Aqueous solubility of the compound at pH 7.4
| 386.496 | 2.5885 | 100.28 | 0.571429 |
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