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
|
|---|---|---|---|---|---|---|---|
CN1CCN(CCNC(=O)c2ccc3c(c2)/C(=C2/Nc4ccccc4C2=O)C(=O)N3)CC1
| -2.789879 |
CHEMBL1165748
|
Solubility in water by spectrophotometry
| 431.496 | 1.6354 | 93.78 | 0.291667 |
COc1cccc2c(C(=O)N3CCN(C)[C@@H](C)C3)cn(CC3CCCCC3)c12.Cl
| -2.174694 |
CHEMBL3347369
|
Aqueous solubility of the compound in citrate buffer at pH 4.9 by shake-flask method
| 419.997 | 4.4281 | 37.71 | 0.608696 |
Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccccc3S(C)(=O)=O)nc21
| -3.882729 |
CHEMBL3765412
|
Solubility of compound at pH 7
| 373.478 | 2.8516 | 73.96 | 0.368421 |
COCCn1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N(C)C)CC4)cc23)ccc1=O
| -3.031517 |
CHEMBL5171361
|
Solubility of the compound in phosphate buffer at pH 7.4
| 437.544 | 2.3056 | 83.46 | 0.458333 |
CNC1(C)CCN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C1.Cl
| -4.767887 |
CHEMBL541301
|
Solubility at pH 7.2
| 421.91 | 2.1504 | 100.35 | 0.333333 |
COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NC(C)(C)C(=O)Nc4ccc(/C=C/C(=O)O)cc4)cc3n2C)cn1
| -4.996155 |
CHEMBL1778755
|
Aqueous solubility of the compound in phosphate buffer at pH 7.2 after 24 hrs by shaking flask method
| 594.712 | 6.5415 | 122.55 | 0.314286 |
N#Cc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(C#N)cc3)CC2)cc1
| -4.045757 |
CHEMBL4870175
|
Aqueous solubility of the compound at pH 7.4 by turbidimetric method
| 460.585 | 4.94696 | 80.67 | 0.275862 |
NS(=O)(=O)c1ccc(SCCO)c(F)c1
| -1.622048 |
CHEMBL107266
|
Solubility (buffer pH 7.4)
| 251.304 | 0.5575 | 80.39 | 0.25 |
O=C(CCCCC1CCSS1)NCCNC(=O)Cc1ccc(O)c(O)c1
| -2.171054 |
CHEMBL4749170
|
Solubility of compound in water by HPLC analysis
| 398.55 | 2.5868 | 98.66 | 0.555556 |
O=C(NC1Cc2ccccc2NC1=O)c1cc2sc(Cl)c(Cl)c2[nH]1
| -6.142668 |
CHEMBL373749
|
Solubility in water
| 380.256 | 3.8294 | 73.99 | 0.125 |
Cc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12
| -2.094594 |
CHEMBL105186
|
Aqueous solubility in pH 7.4 phosphate buffer (0.05 M) at 37 degree C
| 385.439 | 2.51082 | 74.05 | 0.52381 |
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)C4CCCCC4)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
| -4.248757 |
CHEMBL404768
|
Aqueous solubility was determined
| 797.939 | 3.1048 | 215.22 | 0.697674 |
C[C@H]1Cn2cnc(C(=O)N[C@H](C)C(F)(F)F)c2CN1C(=O)Nc1ccc(F)c(C#N)c1
| -3.974694 |
CHEMBL5091917
|
Solubility of the compound in phosphate buffer at pH 7.4 using amorphous form of sample by LC-MS/MS analysis
| 438.385 | 3.01068 | 103.05 | 0.368421 |
Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nccc4[nH]nc(N)c34)cc2)c1
| -5.022276 |
CHEMBL404257
|
Aqueous solubility at pH 7.2
| 376.395 | 4.29862 | 108.72 | 0.05 |
O=c1[nH]c(N2CCC3(CC2)CNc2cccc(Cl)c23)nc2c1CCCC2
| -5.154265 |
CHEMBL4441713
|
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
| 370.884 | 3.2658 | 61.02 | 0.5 |
CCCCOCCOc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1
| -4.220593 |
CHEMBL513760
|
Aqueous solubility in phosphate buffer at pH 7.4
| 332.371 | 4.3864 | 55.76 | 0.315789 |
C#CCN(Cc1cc2c(=O)n(C)c(CN3CCC(O)CC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
| -6.30103 |
CHEMBL68216
|
Solubility at pH 7.4 was determined
| 585.108 | 3.5084 | 103.59 | 0.3125 |
COc1cc2c(N3CCN(C4CCCC4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
| -3.774579 |
CHEMBL4276673
|
Aqueous solubility of compound at 200 uM at pH 7.4 after 18 hrs by spectrophotometric analysis
| 482.673 | 3.6337 | 57.2 | 0.703704 |
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(Br)c3c2)c1F
| -5.19892 |
CHEMBL1822241
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs by HPLC analysis
| 474.287 | 3.4026 | 116.84 | 0.1875 |
CC[C@H]1Cc2[nH]nc(-c3ccccc3)c2CN1C(=O)Nc1cccc(Cl)c1
| -5.045757 |
CHEMBL4751647
|
Solubility of the compound at pH 7
| 380.879 | 5.0989 | 61.02 | 0.238095 |
CC(C)(C)CC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
| -4.60206 |
CHEMBL455476
|
Aqueous solubility of the compound
| 643.75 | 4.2347 | 120.93 | 0.517241 |
CCc1ccc(-c2nc3c(=O)n(Cc4ccccc4)c(=O)nc-3n(C)n2)cc1
| -5.522879 |
CHEMBL2420514
|
Aqueous solubility of the compound in buffer by turbidometric analysis
| 373.416 | 2.1145 | 82.67 | 0.190476 |
O=C(c1ccc(Cl)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
| -4.60206 |
CHEMBL605196
|
Aqueous solubility of the compound
| 588.029 | 4.1697 | 113.51 | 0.25 |
COC[C@H]1CCCN1c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
| -2.537087 |
CHEMBL458224
|
Solubility at pH 7.4
| 344.419 | 1.85274 | 85.17 | 0.529412 |
CCNc1cc(C)nn1-c1nc(-c2cccnc2)cc(=O)[nH]1
| -4.045757 |
CHEMBL4758902
|
Aqueous solubility of compound at pH 7.4
| 296.334 | 1.75782 | 88.49 | 0.2 |
O=C(Nc1ccc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1)N1CCN(Cc2ccc(F)cc2)CC1
| -5.508638 |
CHEMBL4645026
|
Aqueous solubility of the compound in pH 6.8 JP2 fluid incubated for 20 hrs by liquid chromatography
| 583.63 | 5.1522 | 59.13 | 0.354839 |
N#Cc1ccc(-c2cc(-c3ccc(C(N)=O)cc3)nc(-c3ccco3)n2)cc1
| -5.09691 |
CHEMBL4248559
|
Solubility in pH 6 MES buffer by dynamic light scattering assay
| 366.38 | 4.04118 | 105.8 | 0 |
CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1
| -5.221849 |
CHEMBL2178578
|
Solubility of compound at pH 7.4 buffer
| 444.94 | 4.3027 | 90.18 | 0.181818 |
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccc(B(O)O)c3)[nH]c3ccc(Cl)cc23)c1
| -3.851067 |
CHEMBL5177915
|
Solubility in water at pH 7
| 496.781 | 2.88074 | 119.49 | 0.125 |
OCCOCCO[C@H]1C[C@H]2C[C@@H]1C[C@@H]2n1cnc2c(Cl)ncnc21
| -1.674817 |
CHEMBL2012063
|
Solubility of the compound in water at 20 degC by UV spectrophotometry
| 352.822 | 1.8448 | 82.29 | 0.6875 |
CCCN1CCC(N(CCC)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
| -4.21467 |
CHEMBL4227962
|
Solubility of the compound at pH 7.4 after 18 hrs by UV-spectroscopy
| 371.447 | 4.8237 | 35.58 | 0.631579 |
CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(N4CCOCC4)c3)nc1-2
| -4.29243 |
CHEMBL560839
|
Solubility at pH 7
| 447.543 | 2.6506 | 97.2 | 0.416667 |
O=C(N[C@H]1CN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCNC1)c1cc(C2CC2)n[nH]1
| -3.064997 |
CHEMBL4640573
|
Solubility of the compound in aqueous buffer at pH 7.4 using dried sample
| 486.598 | 0.5744 | 136.29 | 0.521739 |
CCN(CC)CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1.Cl
| -3.408502 |
CHEMBL523694
|
Solubility in water
| 491.817 | 4.7223 | 65.96 | 0.272727 |
c1ccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
| -4.838632 |
CHEMBL1834827
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 373.456 | 5.2119 | 59.32 | 0.173913 |
CN[C@H]1CCN(c2nc3c(c(C)c2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
| -4.635888 |
CHEMBL347295
|
Solubility was measured at PH - 7.2 buffer
| 432.402 | 2.60772 | 87.46 | 0.285714 |
CC[C@@H]1CC[C@@H](C(=O)N2CCN(C)[C@@H](C)C2)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1
| -4.621134 |
CHEMBL2398241
|
Solubility of the compound in phosphate buffer at pH 6.8 by HPLC analysis
| 668.735 | 7.168 | 59.46 | 0.514286 |
CC(=O)NC1CCC(NC(C)=O)CC1
| -4 |
CHEMBL3120732
|
Solubility of the compound in water
| 198.266 | 0.5698 | 58.2 | 0.8 |
C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3)c2)c1)c1ccc2c(c1)OCCO2
| -7.69897 |
CHEMBL3666807
|
Solubility of the compound in phosphate buffer at pH 7.4 using solid sample at 23 degreeC
| 606.626 | 4.5954 | 112.94 | 0.34375 |
CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Oc1ccccc1
| -4.455932 |
CHEMBL4759770
|
Aqueous solubility of compound at pH 7.4
| 338.363 | 3.4039 | 69.68 | 0.157895 |
CCOC(=O)c1c(-c2cccc(Br)c2)[nH]c2cc(OC)c(F)cc2c1=O
| -5.136677 |
CHEMBL2170888
|
Solubility of the compound at pH 7.4 by UV spectroscopy
| 420.234 | 4.282 | 68.39 | 0.157895 |
CCCCCCCCCCNC(=O)CC12CC3CC(CC(C3)C1)C2
| -6.018024 |
CHEMBL192549
|
Solubility in sodium phosphate buffer 0.1M, pH 7.4 at 25 +/-1.5 degree C
| 333.56 | 5.8498 | 29.1 | 0.954545 |
CC(C)CCNC(=O)c1ccc(Cc2nc(C(=O)[C@H](CCCCN)NC(=O)OCc3ccccc3)no2)cc1
| -3.438899 |
CHEMBL210129
|
Solubility at pH 7.4
| 535.645 | 4.043 | 149.44 | 0.413793 |
CNC(=O)NC(=N)NCCCCCCCCN1CCCc2ccccc2COc2ccc(OC)cc2CNC(=N)NC1=O
| -2.286483 |
CHEMBL5289877
|
Aqueous solubility of the compound by HPLC-UV/MS analysis
| 594.761 | 4.05034 | 163.69 | 0.483871 |
C[C@H]1Cc2[nH]nc(-c3ccccc3)c2CN1C(=O)Nc1cccc(Cl)c1
| -4.721246 |
CHEMBL4793619
|
Solubility of the compound at pH 7
| 366.852 | 4.7088 | 61.02 | 0.2 |
CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3[nH]nc(C(N)=O)c3CC4)c2)CC1
| -4.920819 |
CHEMBL1793891
|
Solubility of the compound at pH 7
| 488.474 | 2.4582 | 125.29 | 0.363636 |
COc1ccc(-n2nc3c4ccc(OC)cc4[nH]cc-3c2=O)cc1
| -4.614394 |
CHEMBL4087909
|
Aqueous solubility of the compound in DI water at pH 7 after 2 hrs by LC-MS analysis
| 321.336 | 2.8358 | 69.14 | 0.111111 |
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(=O)[C@H](C)N)CC[C@]4(C)[C@H]3CC[C@]12C.Cl
| -2.103645 |
CHEMBL575580
|
Solubility in phosphate buffered saline
| 424.025 | 4.8352 | 69.39 | 0.833333 |
CC(=O)Nc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2(S(C)(=O)=O)CC2)n1
| -5.154902 |
CHEMBL4277395
|
Aqueous solubility in pH 7.4 phosphate buffer after 24 hrs by LC-UV-MS analysis
| 470.555 | 2.0327 | 119.31 | 0.454545 |
CCNC(=O)Nc1cc(Nc2ccc(OC)cc2)c(C(=O)Nc2cccnc2)cn1
| -5.619789 |
CHEMBL4581035
|
Aqueous solubility of compound
| 406.446 | 3.6225 | 117.27 | 0.142857 |
O=C([C@@H]1CCCN1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
| -4.30103 |
CHEMBL495535
|
Aqueous solubility of the compound
| 545.605 | 2.5595 | 112.65 | 0.434783 |
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 6 by UPLC analysis
| 4,739.346 | -19.17443 | 1,938.53 | 0.6 |
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](N)Cc1ccccc1)C(C)(C)C
| -5.930463 |
CHEMBL4573907
|
Aqueous solubility of the compound in pH 7.4 phosphate buffer by RP-UPLC analysis
| 852.046 | 5.3325 | 203.31 | 0.404255 |
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)c2ccccc2)cc1OC
| -8.045757 |
CHEMBL1823895
|
Aqueous solubility of the compound
| 465.571 | 5.2835 | 65.07 | 0.230769 |
CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(=O)N3CCCC3)c(F)c1)C2
| -5.077854 |
CHEMBL4227731
|
Aqueous solubility of the compound in pH 6.8 phosphate buffer after 24 hrs by HPLC analysis
| 460.59 | 5.2579 | 59.08 | 0.692308 |
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(Cl)cccc23)CN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
| -0.722653 |
CHEMBL2403891
|
Solubility of the compound at pH 7.2
| 760.354 | 4.2716 | 173.1 | 0.594595 |
Cc1ccc2c(=O)[nH]c(-c3ccc([C@](C)(O)CCO)cc3)cn12
| -2.927642 |
CHEMBL5272750
|
Solubility of compound at pH 7.4
| 312.369 | 2.19292 | 77.73 | 0.277778 |
COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)cc12
| -1.854896 |
CHEMBL4777223
|
Aqueous solubility of compound in 2.5% w/v HPCD formulation
| 472.542 | 0.8934 | 149.62 | 0.5 |
Cc1cc(-c2cnn3c(NC[C@H]4C[C@H](O)C4)cc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1
| -4.943942 |
CHEMBL4443683
|
Solubility of the compound at pH 7.4
| 474.609 | 4.13422 | 103.58 | 0.518519 |
O=C(Nc1nc(-c2ccccc2)ns1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1
| -3.980688 |
CHEMBL3354563
|
Solubility in pH 6.8 buffer by UPLC method
| 449.558 | 1.8485 | 112.57 | 0.473684 |
CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(Cc1cccc(CN)c1)C(=O)O
| -2.823909 |
CHEMBL293934
|
Solubility (phosphate buffer, pH 7.4)
| 849.043 | 2.6566 | 266.96 | 0.522727 |
O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2cc(-c3ccccc3)nc3c(F)cccc23)CC1
| -2.905175 |
CHEMBL4208947
|
Aqueous solubility of the compound
| 522.502 | 6.0496 | 65.54 | 0.178571 |
COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1
| -7.078247 |
CHEMBL37161
|
Aqueous solubility of the compound
| 299.355 | 3.8924 | 67.01 | 0.066667 |
CCCS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
| -5.029945 |
CHEMBL1651844
|
Aqueous solubility of the compound
| 428.553 | 3.4866 | 86.74 | 0.333333 |
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(Cc3ccc(O)nc3)c2)c(I)c1)C(=O)O
| -5 |
CHEMBL325191
|
Aqueous solubility at 37 degree Celsius at pH 7.38
| 632.192 | 4.0395 | 125.9 | 0.142857 |
C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4cscn4)c3)c12)C(=O)N(C)C
| -4.356547 |
CHEMBL256995
|
Solubility in aqueous phosphate buffer at pH 7.4 after 24 hrs
| 473.562 | 4.0834 | 98.06 | 0.208333 |
CC1=CC(=O)N(Nc2nc(-c3nccs3)nc3sc(C)cc23)C1=O
| -5.844664 |
CHEMBL4086034
|
Solubility of the compound in distilled water kept in shaker for 1 hr
| 357.42 | 2.76522 | 88.08 | 0.133333 |
Cl.Nc1c(F)c(N2CC[C@H](N)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1.O
| -3.923066 |
CHEMBL1202622
|
Solubility (at pH 7.4)
| 418.828 | 1.0295 | 146.08 | 0.411765 |
CNC(=O)NC(=N)NCCCCCCCCN1CCCCCOc2ccccc2CNC(=N)NC1=O
| -2.444055 |
CHEMBL5272737
|
Aqueous solubility of the compound by HPLC-UV/MS analysis
| 502.664 | 3.07924 | 154.46 | 0.6 |
COc1ccc2c(/C=C(\C)C(=O)c3cc(OC)c(OC)c(OC)c3)cn(P(=O)([O-])[O-])c2c1.[Na+].[Na+]
| -0.6067 |
CHEMBL3818146
|
Solubility of the compound in sodium phosphate buffer at pH 7.4 at 25 +/- 1 degC
| 505.371 | -3.3533 | 122.11 | 0.227273 |
CCC(Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1)C(=O)O
| -3.425969 |
CHEMBL3764398
|
Solubility of the compound in water by microplate reader analysis
| 409.404 | 4.2973 | 75.63 | 0.333333 |
CNC(=O)Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
| -4.078511 |
CHEMBL198972
|
Solubility in water at pH 7.4
| 383.408 | 1.4887 | 121.53 | 0.315789 |
O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(COC4CCCC4)s3)cc2)CC1
| -5.045757 |
CHEMBL3740753
|
Solubility of compound in phosphate buffer at 2 mg for 20 hrs at pH 7.4 by UPLC analysis
| 443.569 | 4.9981 | 101.41 | 0.565217 |
COc1cc(Oc2ccc(C)nc2C)cc2c1nc(COc1cccc(C(=O)O)c1)n2C
| -3.937983 |
CHEMBL4789439
|
Aqueous solubility of the compound at pH 6.8 after 4 hrs by HPLC-UV analysis
| 433.464 | 4.66324 | 95.7 | 0.208333 |
O=C(O)C[C@H]1CC[C@H](c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1
| -5.677781 |
CHEMBL2036730
|
Aqueous solubility of the compound at pH 7.4
| 456.449 | 5.0922 | 117.35 | 0.304348 |
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3cscn3)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
| -3.137971 |
CHEMBL2403630
|
Solubility of the compound after 24 hrs at pH 7.2
| 741.933 | 4.0055 | 173.1 | 0.583333 |
O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
| -4.004365 |
CHEMBL2391572
|
Aqueous solubility of the compound at 10 mM in phosphate buffer by LC-MS analysis
| 367.43 | 3.2361 | 88.16 | 0.052632 |
CS(=O)(=O)c1ccc(S(=O)(=O)NCC(c2ccccc2)N2CCCCCC2)cc1
| -5.39794 |
CHEMBL1209740
|
Solubility of the compound at pH 7.4
| 436.599 | 2.9857 | 83.55 | 0.428571 |
O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCSc1nnc[nH]1
| -5.213025 |
CHEMBL513079
|
Aqueous solubility of the compound
| 489.944 | 4.6145 | 112.9 | 0.083333 |
CC(=O)Oc1ccccc1C(=O)O
| -0.34089 |
CHEMBL25
|
Solubility of the compound in EAC-P solvent at 37 degC measured after 24 hrs by HPLC analysis
| 180.159 | 1.3101 | 63.6 | 0.111111 |
CC(=O)Nc1cc(Nc2cc(Nc3ccn(CCN(C)C)n3)n3ncc(C#N)c3n2)ccc1C
| -3.065502 |
CHEMBL2409188
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs
| 458.53 | 3.1131 | 128.2 | 0.26087 |
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
| -5.289339 |
CHEMBL465843
|
Aqueous solubility of compound by HPLC analysis
| 317.341 | 2.0407 | 65.07 | 0.294118 |
Oc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/c3nnn[nH]3)cc2)cc1
| -3.721246 |
CHEMBL4080048
|
Equilibrium solubility in pH 6.8 buffer at 1 mM after 16 hrs by HPLC based shake flask method
| 428.473 | 5.4553 | 104.15 | 0 |
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](OC)(c2ccc(-c3cccc(OC)c3)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
| -4.604875 |
CHEMBL2403729
|
Solubility of the compound after 24 hrs at pH 7.2
| 764.942 | 4.5576 | 169.44 | 0.55 |
CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@]21O
| -2.726784 |
CHEMBL1096256
|
Solubility of compound in water at 25 degC
| 341.165 | 0.0196 | 86.6 | 0.5 |
O=C(O)C1(O)CSC(O)(C(=O)O)CS1
| -0.721246 |
CHEMBL2316231
|
Aqueous solubility of the compound at 20 degC by shake flask method
| 240.258 | -0.9872 | 115.06 | 0.666667 |
COC(=O)C(CSc1ccc([N+](=O)[O-])c2nonc12)NC(=O)OC(C)(C)C
| -4 |
CHEMBL3360529
|
Solubility in water
| 398.397 | 2.2894 | 146.69 | 0.466667 |
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN5CCC(N(C)C)CC5)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
| -2.651407 |
CHEMBL4453529
|
Solubility of the compound in water at pH 7 by UV-vis spectrophotometric analysis
| 838.008 | 5.28012 | 207.79 | 0.577778 |
Cl.O=C(N1CCN2CCC1CC2)n1nc(-n2cc(C(F)(F)F)cn2)c2c1COCC2
| -3.774691 |
CHEMBL5275403
|
Solubility of compound at pH 7 by HPLC method
| 446.861 | 2.3302 | 68.42 | 0.611111 |
Cc1ccc(C(=O)C2=C(O)C(=O)N(CC(C)O)C2c2ccc(C(F)(F)F)cc2)cc1
| -2.823909 |
CHEMBL1766606
|
Aqueous solubility of the compound in 10 mM phosphate buffer at pH 7.4 after 27 hrs
| 419.399 | 3.97292 | 77.84 | 0.272727 |
CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.Cl
| -5.821939 |
CHEMBL1945130
|
Solubility of the compound in water by UV spectrophotometry
| 491.101 | 5.2031 | 73.47 | 0.4 |
CCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)cccc1OC
| -2.516421 |
CHEMBL568359
|
Aqueous solubility at pH 4.0
| 492.62 | 3.7574 | 84 | 0.464286 |
CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cn2)CC1
| -3.133249 |
CHEMBL4761917
|
Solubility in sodium phosphate buffer at pH 7.4 at 1 mg incubated for 24 hrs by triple quadrupole mass spectrometry
| 372.391 | 3.259 | 74.33 | 0.588235 |
O=C(Nc1ccc2sc(CO)nc2c1)c1ccc(CN2CCOCC2)cc1
| -3.377786 |
CHEMBL2088397
|
Aqueous solubility of the compound in sodium phosphate buffer at pH 7.4
| 383.473 | 2.8731 | 74.69 | 0.3 |
COCCOc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)ncnc2c1
| -5.221849 |
CHEMBL4216473
|
Solubility in pH 6.5 phosphate buffer at 37 degC
| 479.516 | 3.8913 | 116.08 | 0.291667 |
COCCC(=O)NC(C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
| -5.09691 |
CHEMBL2335892
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 by HPLC-UV analysis
| 427.508 | 4.6491 | 89.03 | 0.2 |
Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)c3ccccc3n2)cc1
| -2.795703 |
CHEMBL4210330
|
Aqueous solubility of the compound
| 518.539 | 6.21892 | 65.54 | 0.206897 |
CC(=O)NC(C)c1ccc(OCc2c(F)cc(Oc3cccc(OCC4CC4)c3)cc2F)nn1
| -2.309897 |
CHEMBL4764202
|
Solubility of compound in pH 6.8 buffer
| 469.488 | 5.112 | 82.57 | 0.32 |
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
| -3.887578 |
CHEMBL661
|
Solubility of the compound in water at pH 7
| 308.772 | 3.58012 | 43.07 | 0.117647 |
Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N)ccc3OC(F)(F)F)ncc1CC2
| -4.508638 |
CHEMBL1269042
|
Solubility of the compound at pH 7
| 419.367 | 2.299 | 133.97 | 0.222222 |
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