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
|
|---|---|---|---|---|---|---|---|
Cc1cccc(COC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)n1
| -4.783258 |
CHEMBL345162
|
Solubility (buffer pH 7.4)
| 667.807 | 5.05202 | 151.77 | 0.342105 |
COc1ccc(F)cc1CNCCCNc1ccnc2cc(CCc3ccccc3)ccc12
| -5.376751 |
CHEMBL1835106
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 443.566 | 5.7595 | 46.18 | 0.25 |
CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(Cl)ccnc3OC)cc2F)c1=O
| -4.29243 |
CHEMBL5171223
|
Solubility of compound at pH 7 by HPLC analysis
| 534.854 | 2.7192 | 133.39 | 0.35 |
CN1CCN(c2ncc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)cn2)CC1
| -4.407272 |
CHEMBL4862809
|
Solubility of the compound in water
| 464.883 | 4.1778 | 82.1 | 0.3 |
Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCC(=O)N3)oc2ccccc12
| -5.361109 |
CHEMBL567931
|
Aqueous solubility at pH 7.4
| 390.443 | 3.56212 | 87.47 | 0.227273 |
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
| -6.794696 |
CHEMBL428647
|
Aqueous solubility of the compound in buffer at pH 7 after 24 hrs by shake-flask method
| 853.918 | 3.7357 | 221.29 | 0.446809 |
OC[C@@H](O)CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
| -4.102858 |
CHEMBL3814275
|
Aqueous solubility of compound
| 468.878 | 4.322 | 65.38 | 0.26087 |
O=C(Nc1ccc(F)cc1)C1(c2ccc(-c3cnc(C(F)(F)F)cc3CO)cc2)COC1
| -3.838632 |
CHEMBL5192977
|
Solubility of compound at pH 7
| 446.4 | 4.3055 | 71.45 | 0.217391 |
COc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(OC)c3C)c2c1
| -3.501689 |
CHEMBL3291427
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs by UV-MS analysis
| 371.397 | 0.92232 | 111.39 | 0.333333 |
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(-c4ccccc4O)cc3)cc12
| -4.376751 |
CHEMBL3893781
|
Apparent solubility of the compound in sodium phosphate buffer at pH 6.5 measured after 24 hrs by nitrogen detection method
| 363.8 | 5.5591 | 73.32 | 0 |
COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(C(C)(C)O)C2
| -3.330578 |
CHEMBL4278985
|
Aqueous solubility of the compound in phosphate buffer at pH 6.5 by lyophilization-based HPLC-UV analysis
| 417.458 | 2.5055 | 107.22 | 0.454545 |
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
| -4.356623 |
CHEMBL164
|
Aqueous solubility of compound after 24 hrs by HPLC analysis
| 318.237 | 1.6936 | 151.59 | 0 |
COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1
| -4.060481 |
CHEMBL1683036
|
Aqueous solubility of the compound
| 424.48 | 2.68022 | 96.61 | 0.318182 |
CO[C@]1(OC(=O)CCN)CC2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
| -1.763556 |
CHEMBL54379
|
Aqueous solubility was determined by using acetate buffer at concentration 1 mg/mL at pH 6
| 510.55 | 3.9857 | 109.74 | 0.310345 |
CC1c2cc(-c3ccc(/C=C4/[N-]C(=S)NC4=O)s3)ccc2C(=O)N1C.[Na+]
| -2.444077 |
CHEMBL3103425
|
Aqueous solubility of the compound
| 391.453 | 0.695 | 63.51 | 0.166667 |
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](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](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 |
CHEMBL4877066
|
Solubility of the compound in bis-tris propane at pH 6.5 by UPLC analysis
| 4,390.036 | -18.35453 | 1,791.29 | 0.654639 |
Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
| -4.187087 |
CHEMBL228814
|
Turbidimetric solubility of the compound at pH 7.4
| 517.073 | 5.59492 | 81.22 | 0.3 |
N#Cc1ccc(N[C@H]2CC[C@H](N(C(=O)NCc3ccccc3)c3ccc(-c4cccnc4)cc3)CC2)nc1
| -5.875167 |
CHEMBL4172363
|
Solubility in aqueous buffer solution at pH 6.8 by UV absorbance spectroscopy
| 502.622 | 6.15478 | 93.94 | 0.225806 |
CCC(=O)[N-]S(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nc3ccc(OC)nc3s2)cc1.[Na+]
| -4.689895 |
CHEMBL1627112
|
Aqueous solubility in water by HPLC analysis
| 538.627 | 2.0055 | 129.42 | 0.416667 |
CCCCCCCCN1CCc2c(C)cc(C)c(NC(=O)C(C)(C)CCC(=O)O)c21.Cl
| -3.053018 |
CHEMBL475949
|
Solubility in water at pH 7.0
| 453.067 | 6.27774 | 69.64 | 0.68 |
NCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
| -3.926384 |
CHEMBL3770133
|
Solubility of compound in phosphate buffer at pH 7.4
| 373.928 | 3.0223 | 41.73 | 0.428571 |
CC[C@H](C)[C@H](NC(=O)[C@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)NC(CO)(CO)CO)C(C)C)C(=O)NCc1ccccn1
| -2.989991 |
CHEMBL429882
|
Solubility in water at 25 degrees Centigrade
| 977.218 | 1.1928 | 291.54 | 0.6 |
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCC(=O)NC)C(=O)C(C)(c1cc(F)cc(F)c1)O2
| -3.572083 |
CHEMBL240598
|
Aqueous solubility at pH 6.5
| 496.518 | 2.9255 | 136.46 | 0.28 |
O=C(O)c1cn2c3c(c(N4CC[C@H](O)C4)c(F)cc3c1=O)OC[C@@H]2CF
| -2.920408 |
CHEMBL3609678
|
Aqueous solubility of the compound in water
| 366.32 | 1.3128 | 92 | 0.411765 |
Cc1ccc(C2(CCN3CCOCC3)CC(c3ccccc3)=NN2C(=O)Nc2ccc(F)cc2)cc1
| -5.687164 |
CHEMBL3902564
|
Aqueous solubility of the compound at pH 7 by UV-HPLC method
| 486.591 | 5.39382 | 57.17 | 0.310345 |
CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1
| -4.535338 |
CHEMBL4749869
|
Solubility in sodium phosphate buffer at pH 7.4 at 1 mg incubated for 24 hrs by triple quadrupole mass spectrometry
| 377.338 | 3.2468 | 70.67 | 0.5 |
CC1CCN(S(=O)(=O)c2cccc(-c3ccc(C(=O)O)cc3)n2)CC1
| -4.000524 |
CHEMBL3339166
|
Aqueous solubility of the compound
| 360.435 | 2.8674 | 87.57 | 0.333333 |
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CCC[C@H](N)C1
| -3.152427 |
CHEMBL3809526
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 incubated for 24 hrs by LC/MS/MS method
| 445.531 | 2.80478 | 136.4 | 0.391304 |
CNC(=O)c1cnccc1Nc1ccc(Cl)cc1F
| -4.408935 |
CHEMBL4758926
|
Aqueous solubility of compound at pH 7.4
| 279.702 | 2.9773 | 54.02 | 0.076923 |
COC(=O)[C@H](Cc1cnc[nH]1)NCc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4
| -3.767884 |
CHEMBL3798899
|
Solubility in water at pH 7 by UV-vis spectrophotometric analysis
| 878.973 | 4.35112 | 268.32 | 0.488889 |
COc1ccc(CCNCCNc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
| -3.721246 |
CHEMBL4869885
|
Aqueous solubility of the compound at pH 7.4 by turbidimetric method
| 418.516 | 4.4765 | 51.11 | 0.24 |
NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCC2O
| -1.355416 |
CHEMBL314569
|
Solubility (buffer pH 7.4)
| 283.352 | -0.3937 | 114.53 | 0.428571 |
CC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[nH]1.Cl
| -3.634394 |
CHEMBL4583079
|
Solubility of compound in water
| 430.917 | 3.95702 | 96.85 | 0.1 |
CN(C/C=C/C=C/c1ccc(C(F)(F)F)cc1F)Cc1ccc2c(c1)OCO2.Cl
| -1.694288 |
CHEMBL4162120
|
Solubility of the compound in water by UV analysis
| 429.841 | 5.6964 | 21.7 | 0.238095 |
CC(=O)c1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
| -4.080922 |
CHEMBL1096028
|
Solubility at pH 7 after 24 hrs by LC-MS/MS analysis
| 460.542 | 1.7726 | 122.27 | 0.375 |
CCCN1CCC(N(Cc2ccco2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
| -4.161151 |
CHEMBL4096696
|
Solubility of the compound at pH 7.4 after 18 hrs by UV-spectroscopy
| 409.452 | 5.2069 | 48.72 | 0.47619 |
CNC(=O)c1ccc(-c2ccc(C(=O)N[C@H](C(=O)NC)C3CCCCC3)o2)cc1
| -4.368861 |
CHEMBL568430
|
Solubility of compound at pH 7.4 by high throughput screening
| 397.475 | 2.7309 | 100.44 | 0.409091 |
O=C(NC1CCCCCCC1)c1cc2ccc(Br)cc2[nH]1
| -5.79588 |
CHEMBL4554673
|
Aqueous solubility of the compound in aqueous buffer at 100 uM incubated for 24 hrs under agitation condition by UV-Vis spectrophotometric analysis
| 349.272 | 4.7731 | 44.89 | 0.470588 |
Cc1ccc(NC(=O)c2ccc(F)c(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
| -6.30103 |
CHEMBL3355156
|
Solubility in 1% DNSO/buffer at pH 7.4 after 24 hrs by HPLC analysis
| 464.888 | 5.26452 | 100.94 | 0.043478 |
CC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
| -5.348462 |
CHEMBL4642592
|
Aqueous solubility at pH 7.4 by pION method
| 517.547 | 7.6167 | 57.61 | 0.225806 |
CSc1ccc(/C=C/c2cc(/C=C3\Sc4ccccc4N3CCCN3CCC(C)CC3)c3ccccc3[n+]2C)cc1.[I-]
| -4.007005 |
CHEMBL4849106
|
Water solubility of compound at 25 degreeC
| 705.775 | 5.5933 | 10.36 | 0.305556 |
CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cccc(CN)c2)cc1.Cl
| -3.165804 |
CHEMBL2041466
|
Solubility of the compound in water
| 377.941 | 3.9914 | 67.15 | 0.263158 |
O=C(Nc1nccs1)/C(=N/N1CCCC1)c1ccc(S(=O)(=O)C2CC2)cc1
| -5.226726 |
CHEMBL4645293
|
Aqueous solubility of the compound in sodium phosphate buffer at pH 6.5
| 404.517 | 2.5178 | 91.73 | 0.388889 |
CNCC(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
| -4.30103 |
CHEMBL497177
|
Aqueous solubility of the compound
| 519.567 | 2.0269 | 112.65 | 0.380952 |
N#CC1(c2ccccn2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1
| -4.958607 |
CHEMBL3297817
|
Solubility of the compound at pH 7
| 480.612 | 4.55148 | 80.46 | 0.433333 |
COc1cc2cc(C(=O)CCc3cc[n+](C)cc3)sc2cc1OC.[Br-]
| -2.148545 |
CHEMBL441632
|
Aqueous solubility
| 422.344 | 0.5625 | 39.41 | 0.263158 |
O=C(Nc1ccc2sc(CO)nc2c1)C1CCC(C(F)(F)F)CC1
| -4.113509 |
CHEMBL2088392
|
Aqueous solubility of the compound in sodium phosphate buffer at pH 7.4
| 358.385 | 4.0958 | 62.22 | 0.5 |
CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(CNC(=O)NCC(O)CC(=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
| -3.279274 |
CHEMBL267871
|
Aqueous solubility
| 1,255.504 | 5.94682 | 363.85 | 0.320755 |
O=C(N[C@H]1CCN(CC2CC2)C[C@@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1
| -3.145261 |
CHEMBL4782111
|
Aqueous solubility at pH 7
| 522.556 | 3.0456 | 113.25 | 0.444444 |
O=C(/C=C/c1ccccc1O)CC(=O)/C=C/c1cccc(O)c1O
| -4.958607 |
CHEMBL4465205
|
Aqueous solubility of the compound at 1 mg measured after 12 hrs by shake flask method
| 324.332 | 3.0583 | 94.83 | 0.052632 |
N#Cc1ccc(Oc2ccc3nc(OCC(=O)NCC(N)=O)ccc3c2)cc1
| -6.084073 |
CHEMBL5186539
|
Solubility of the compound in phosphate buffer by high throughput method
| 376.372 | 1.87908 | 127.33 | 0.1 |
Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)nc1
| -5.032455 |
CHEMBL1760438
|
Aqueous solubility of the compound
| 323.278 | 2.07732 | 89.59 | 0.214286 |
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
| -4.555955 |
CHEMBL1064
|
Aqueous solubility of compound by HPLC analysis
| 418.574 | 4.5856 | 72.83 | 0.76 |
Cc1cc2c(c(N)nn2C)c(=O)[nH]1
| -2.165605 |
CHEMBL1813620
|
Aqueous solubility of the compound by HPLC analysis
| 178.195 | 0.15222 | 76.7 | 0.25 |
COc1cncc(COC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)c1
| -4.403569 |
CHEMBL346214
|
Solubility (buffer pH 4)
| 683.806 | 4.7522 | 161 | 0.342105 |
O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C2CCOC2)CC1
| -4.141163 |
CHEMBL4763353
|
Solubility in sodium phosphate buffer at pH 7.4 at 1 mg incubated for 24 hrs by triple quadrupole mass spectrometry
| 401.385 | 2.7342 | 79.9 | 0.555556 |
Cc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCO3)cc1.Cl
| -1.726 |
CHEMBL4288709
|
Solubility of the compound in water at 10 mg measured after 24 hrs by HPLC method
| 345.87 | 4.33322 | 21.7 | 0.3 |
CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cccc(OCCO)c2)c2cccnc21.Cl
| -4.306913 |
CHEMBL538826
|
Solubility in phosphate buffer at pH 7.4
| 608.183 | 7.1295 | 131.5 | 0.363636 |
O=C(Cc1cccs1)N1CCC(c2nc(-c3cccs3)no2)CC1
| -4.213247 |
CHEMBL1235660
|
Solubility of the compound at pH 7.4 after 24 hrs
| 359.476 | 3.8083 | 59.23 | 0.352941 |
Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(CO)cc1
| -6.69897 |
CHEMBL1613482
|
Solubility in water
| 356.421 | 5.23614 | 50.44 | 0.125 |
CSc1cc(C(=O)c2ccc(N(C)C)cc2)cc(SC)n1
| -5.503064 |
CHEMBL4797700
|
Aqueous solubility of the compound in pH 7.0 phosphate buffer at 2 mg incubated for 72 hrs by shake flask method
| 318.467 | 3.8224 | 33.2 | 0.25 |
O=C(COc1ccccc1)N1CCc2[nH]nc(-c3ccccc3)c2C1
| -3.823909 |
CHEMBL4781128
|
Solubility of the compound at pH 7
| 333.391 | 3.0404 | 58.22 | 0.2 |
Fc1ccc(F)c(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1
| -6.522879 |
CHEMBL4214571
|
Aqueous solubility of the compound at pH 7.4 measured after 24 hrs by HPLC analysis
| 498.444 | 3.6969 | 96.78 | 0.217391 |
COc1ccc2c(n1)C1(CO2)C(=O)Nc2ccccc21
| -3.712572 |
CHEMBL2296320
|
Solubility of the compound in phosphate buffered saline at pH 7.4
| 268.272 | 1.7208 | 60.45 | 0.2 |
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)Cc4cccs4)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
| -5.083453 |
CHEMBL263558
|
Aqueous solubility was determined
| 811.947 | 2.8287 | 215.22 | 0.595238 |
CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2Br)cc1
| -4.69897 |
CHEMBL3763225
|
Solubility of the compound in water by microplate reader analysis
| 418.331 | 4.5109 | 55.4 | 0.333333 |
Cc1c(C)c(S(=O)(=O)NC(=N)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NS(=O)(=O)Cc2ccccc2)C(=O)Cc2ccccc2)c(C)c2c1OC(C)(C)CC2
| -3.39794 |
CHEMBL1797540
|
Solubility of the compound in buffer
| 1,049.37 | 7.82583 | 221.95 | 0.403509 |
Cc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)o2)cc1
| -7.173925 |
CHEMBL3800474
|
Aqueous solubility of compound in distilled water at 0.2 mg/ml after 24 hrs by HPLC analysis
| 372.362 | 4.15372 | 125.2 | 0.125 |
O=C(Nc1cc(Cc2ccccc2)no1)c1ccc2cc3n(c2c1)CCCNC3=O
| -6.602535 |
CHEMBL1933147
|
Aqueous solubility of the compound at pH 7.4 after 16 to 18 hrs by spectrophotometry
| 400.438 | 3.6059 | 89.16 | 0.173913 |
CS(=O)(=O)Nc1ccc(CNC(=O)c2ccc(C(F)(F)F)cc2)c(Cl)c1
| -4.85352 |
CHEMBL5093975
|
Aqueous solubility of compound
| 406.813 | 3.6603 | 75.27 | 0.1875 |
O=S(=O)(NCC(c1ccccc1)N1CCCCCC1)c1cccc2cccnc12
| -5.69897 |
CHEMBL1209510
|
Solubility of the compound at pH 7.4
| 409.555 | 4.1304 | 62.3 | 0.347826 |
COc1cc(N2Cc3ccc(Sc4ccc(F)cc4)nc3C2=O)ccc1OCCN1CCCC1
| -3.663825 |
CHEMBL2337725
|
Aqueous solubility of the compound
| 479.577 | 5.0155 | 54.9 | 0.307692 |
O=C(/C=C/c1cccc(O)c1)/C=C/c1cccc(O)c1O
| -3.735182 |
CHEMBL4582302
|
Aqueous solubility of the compound at 1 mg measured after 12 hrs by shake flask method
| 282.295 | 3.0991 | 77.76 | 0 |
Cc1ncc(-c2nc3c(-c4cnc5c(c4)[C@](C)(N[C@H]4CCOC4)C(=O)N5)ncnc3n2C)cn1
| -3.853872 |
CHEMBL4800086
|
Solubility of the compound at pH 7
| 457.498 | 1.73652 | 132.63 | 0.347826 |
CN1Cc2cc(-c3ccc(-c4cncc([N-]S(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc2C1=O.[Na+]
| -2.682187 |
CHEMBL4086713
|
Solubility of the compound in water at room temperature
| 519.53 | 2.739 | 81.44 | 0.083333 |
Cc1cc(N)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC/C=C\CO
| -1.797546 |
CHEMBL574873
|
Aqueous solubility in 0.1% TFA after 30 mins by RP-HPLC analysis
| 584.739 | 1.69764 | 154.22 | 0.433333 |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)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)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)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 |
CHEMBL4873689
|
Solubility of the compound in bis-tris propane at pH 7.5 by UPLC analysis
| 4,432.025 | -17.34576 | 1,798.89 | 0.632653 |
N[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC12CC2
| -3.285602 |
CHEMBL320039
|
Aqueous solubility was calculated by measuring the maximum UV absorption of the solution
| 391.83 | 2.7546 | 88.56 | 0.473684 |
C[C@@H]1CN(c2noc(C3(C)COC3)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1
| -4.229148 |
CHEMBL3220032
|
Solubility of the compound in aqueous phosphate buffer at pH 7.4 after 24 hrs at 25 degC by LC-UV analysis
| 448.487 | 1.70828 | 126.32 | 0.454545 |
C/C(O)=C(\C#N)C(=O)Nc1cc(OC(C)C)c(C(=O)Nc2c(F)cccc2Cl)cc1F
| -2.985886 |
CHEMBL5091721
|
Aqueous solubility of compound by UPLC method
| 449.841 | 4.95178 | 111.45 | 0.190476 |
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](CCCNC(=N)N)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 |
CHEMBL4872163
|
Solubility of the compound in bis-tris propane at pH 6 by UPLC analysis
| 4,484.109 | -18.77816 | 1,856.19 | 0.626263 |
CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C(=O)O)CO1
| -0.527097 |
CHEMBL1328505
|
Solubility of the compound in LDV-FITC assay buffer containing RPMI1640 with 10% HI-FBS by UV spectrophotometry
| 390.486 | 3.4244 | 87.66 | 0.277778 |
CC(C)(C)c1nc(CCCCCC2CCCCC2)c2c(N)c(C#N)c(N)nc2n1
| -5.221849 |
CHEMBL3632776
|
Aqueous solubility of the compound in 0.1 M phosphate buffer after 18 hrs
| 394.567 | 5.04158 | 114.5 | 0.652174 |
O=C(O)c1cc(-c2ccc([C@]3(O)C[C@H]4CC[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
| -5.289068 |
CHEMBL5074788
|
Aqueous solubility of the compound at pH 4
| 517.547 | 6.8503 | 69.56 | 0.258065 |
N#Cc1cnc(-c2nc(CC(=O)NCCc3ccccc3)cs2)c(O)c1
| -4.428075 |
CHEMBL3310399
|
Solubility of the compound at pH 7.4
| 364.43 | 2.68378 | 98.9 | 0.157895 |
CCC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1.[Na+]
| -1.33847 |
CHEMBL296913
|
Aqueous solubility of the compound at pH 7.8
| 392.412 | 1.32002 | 91.34 | 0.157895 |
O=C(OCc1cccnc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
| -3.978811 |
CHEMBL325874
|
Solubility (phosphate buffered saline)
| 366.421 | 2.1467 | 74.77 | 0.35 |
COc1ccc2nc(-n3[nH]c(C)c(-c4ccccc4)c3=O)sc2c1
| -4.448969 |
CHEMBL3145253
|
Solubility of compound in phosphate buffered saline at pH 7.4
| 337.404 | 3.75932 | 59.91 | 0.111111 |
C[C@H](CCC(=O)OCC[S+]([O-])CC1(C)COC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
| -3.28267 |
CHEMBL3326397
|
Aqueous solubility of the compound in H2O after 24 hrs incubation at 30 degC by LCMS analysis
| 536.819 | 5.7509 | 78.82 | 0.967742 |
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)OCCSSCCNC(=O)CCC(=O)O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)OCCSSCCNC(=O)CCC(=O)O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
| -4.070837 |
CHEMBL3585543
|
Solubility of the compound in 0.5 ml of distilled water after 15 mins by RP-HPLC analysis
| 1,412.596 | 6.7823 | 384.69 | 0.507692 |
CN(Cc1n[nH]c(O)n1)C[C@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
| -3.819953 |
CHEMBL378340
|
Solubility in sodium acetate/acetic acid buffer at pH 5
| 528.497 | 5.7589 | 74.27 | 0.44 |
CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)cc(N3CCNCC3)n2)nc1C
| -4.425414 |
CHEMBL493552
|
Aqueous solubility at pH 6.5
| 532.652 | 1.83092 | 164.46 | 0.363636 |
CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)Cc2ccccc2C(=O)O)c1=O)C(=O)C(F)(F)F
| -2.348324 |
CHEMBL324343
|
Aqueous solubility
| 557.525 | 3.6669 | 134.57 | 0.25 |
COCCN1CCc2c(cc(-c3ccnc(NC4CCOCC4)n3)n2C)C1=O
| -4.086186 |
CHEMBL4082931
|
Aqueous solubility of compound in pH 7.4 solution after 24 hrs
| 385.468 | 1.7177 | 81.51 | 0.55 |
C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CC[C@H](F)C[C@@H]2C)c(Cl)c1Cl)C(F)(F)F
| -4.267606 |
CHEMBL4634281
|
Solubility of the compound at pH 7
| 663.543 | 4.8093 | 128.7 | 0.541667 |
COc1ccc(C(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)cc1N(CC(C)C)C(=O)C(C)(C)C
| -3.748445 |
CHEMBL181049
|
Solubility in water was determined
| 599.555 | 7.7003 | 95.94 | 0.34375 |
CCCS(=O)(=O)Oc1ccc(S(=O)(=O)CC2CS2)cc1
| -3.544657 |
CHEMBL1651848
|
Aqueous solubility of the compound
| 336.456 | 1.6943 | 77.51 | 0.5 |
CC(C)(C)NC(=O)NCCN1CCC(CO)(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
| -3.337242 |
CHEMBL2337981
|
Solubility of the compound at pH 7.4
| 459.418 | 2.8954 | 93.7 | 0.619048 |
NC(=O)c1cc[n+](COC[n+]2ccc(/C=N/O)cc2/C=N/O)cc1.[I-].[I-]
| -1.46623 |
CHEMBL4461325
|
Solubility of compound in water
| 585.14 | -6.3835 | 125.26 | 0.133333 |
O=c1c2cc(F)ccc2n2c(=S)[nH]nc2n1CCc1ccncc1
| -4.4958 |
CHEMBL4755584
|
Aqueous solubility of compound
| 341.371 | 2.48359 | 67.98 | 0.125 |
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