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
|
|---|---|---|---|---|---|---|---|
CCOP(=O)(Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)n1)OCC | -4.583102 | CHEMBL5091943 | Aqueous solubility of the compound at pH 6.5 using amorphous form of sample | 612.663 | 5.771 | 139.35 | 0.384615 |
O=C(O)CNC(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21 | -4.051616 | CHEMBL319603 | Aqueous solubility was measured at a pH 9 | 540.576 | 5.3109 | 106.22 | 0.103448 |
Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(=O)NCCCl | -5.485217 | CHEMBL4092910 | Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 4 hrs by HPLC-UV analysis | 485.975 | 5.7986 | 123.96 | 0.148148 |
NC1CCN(c2nccc3[nH]c(-c4cccc(OC(F)(F)F)c4)nc23)CC1 | -3.69897 | CHEMBL4756800 | 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 | 377.37 | 3.451 | 80.06 | 0.333333 |
Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O | -4.236583 | CHEMBL274654 | Solubility in 20 mM buffered solution after shaking for 24 hr at 22 degree celsius at pH 6 | 310.353 | 3.14144 | 82.19 | 0.222222 |
CS(=O)(=O)O.c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1 | -1.9201 | CHEMBL4127919 | Aqueous solubility after 4 hrs by HPLC analysis | 565.729 | 4.3863 | 103.76 | 0.793103 |
CC(Nc1cc(F)cc(F)c1F)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12 | -4.337242 | CHEMBL3319493 | Solubility of the compound in phosphate buffer at pH 7.4 | 475.471 | 2.8233 | 79.18 | 0.347826 |
CCN(CC)C(=O)COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1 | -4.649584 | CHEMBL3634650 | Solubility of compound in water at 0.1 to 10 ug/ml by UV spectrophotometry | 399.399 | 2.824 | 120.44 | 0.238095 |
CCn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2 | -4.677781 | CHEMBL1793893 | Solubility of the compound at pH 7 | 516.528 | 2.9515 | 114.43 | 0.416667 |
Nc1ccc2cc3ccccc3cc2c1 | -2.172174 | CHEMBL83154 | Solubility in water | 193.249 | 3.5752 | 26.02 | 0 |
Cc1c(CN(CCc2ccc([N+](=O)[O-])cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C | -3.783641 | CHEMBL392217 | Solubility in water at pH 7.4 | 607.633 | 5.15942 | 93.62 | 0.3125 |
CCC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1 | -5.585027 | CHEMBL1923233 | Aqueous solubility of the compound | 384.277 | 4.40868 | 65.78 | 0.210526 |
CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1 | -3.71849 | CHEMBL1210207 | Solubility of the compound in 50 mM phosphate buffer at pH 6.5 by lyophilisation solubility assay | 491.607 | 5.38792 | 63.69 | 0.37931 |
O=C(c1cccs1)c1c2cc(F)c(Cl)cc2n2c(=O)[nH]c(=O)oc12 | -4.331536 | CHEMBL300216 | Aqueous solubility | 364.741 | 2.819 | 84.55 | 0 |
CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)OCCN1CCOCC1 | -4.954158 | CHEMBL1818732 | Aqueous solubility of the compound in 0.1 M boric acid buffer at pH 9.0 after 4 hrs by HPLC method | 431.916 | 3.6038 | 65.07 | 0.391304 |
O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | -4.207255 | CHEMBL4100916 | Solubility of the compound in water by spectrophotometric method | 483.477 | 0.0127 | 162.1 | 0.333333 |
CC(C)c1cccc(NC(=O)N2CCC[C@H]2c2ncc(-c3ccccc3)s2)c1 | -4.177803 | CHEMBL5181908 | Aqueous solubility of compound at pH 7.4 incubated for 2 hrs by LC-UV/MS analysis | 391.54 | 6.3025 | 45.23 | 0.304348 |
CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCCCC(F)(F)F)c2cnccc12 | -5.686564 | CHEMBL4169599 | Aqueous solubility of the compound in phosphate buffer at pH 6.5 by lyophilization-based spectrophotometry | 485.919 | 4.6188 | 82.67 | 0.35 |
N#Cc1ccc(CC(=O)NCCCn2c(=O)c3cc(F)ccc3n3c(=S)[nH]nc23)cc1 | -5.338926 | CHEMBL4779347 | Aqueous solubility of compound | 436.472 | 2.46657 | 107.98 | 0.190476 |
Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1 | -5.079732 | CHEMBL1800911 | Solubility in aqueous media at pH 7.4 | 360.457 | 4.31812 | 58.2 | 0.391304 |
O=C(c1ccccc1Cl)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 | -4.785234 | CHEMBL3397361 | Aqueous solubility of the compound by HPLC method | 498.87 | 4.1993 | 96.65 | 0.25 |
CC(C)C[C@H](NC(=O)[C@H]1CCCO1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(=O)c1c(Cl)cccc1Cl | -3.179891 | CHEMBL4757190 | Solubility of compound in 2.5% w/v SBECD, pH 7.4 5 mM phosphate buffer, made isotonic with 4.25% dextrose solution | 570.47 | 2.4402 | 139.9 | 0.576923 |
CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(OP(=O)(O)O)cc34)C21 | -4.045044 | CHEMBL4863787 | Solubility of the compound in double distilled water | 399.343 | 2.7863 | 106.1 | 0.210526 |
COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12 | -3.307969 | CHEMBL337301 | Aqueous solubility of crystalline form of compound in buffer solution of pH 6.5 at 25 degC | 406.442 | 2.1273 | 95.6 | 0.272727 |
NC1(c2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CCC1 | -3.537602 | CHEMBL2035017 | Aqueous solubility at pH 7.4 | 350.465 | 5.9067 | 38.91 | 0.16 |
CN1CCN(Cc2ccc(C(=O)/C=C/c3ccc(/C=C/C(=O)NO)nc3)cc2)CC1 | -3.330683 | CHEMBL570214 | Solubility at pH 7.4 | 406.486 | 2.2437 | 85.77 | 0.26087 |
O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(N2CCC(C(=O)O)C2)nc1 | -3.458925 | CHEMBL465957 | Aqueous solubility of the compound | 480.443 | 4.5262 | 95.42 | 0.238095 |
O=C(/C=C/c1ccc(O)c(O)c1)CC(=O)/C=C/c1cc(O)c(O)c(O)c1 | -4.30103 | CHEMBL3358363 | Aqueous solubility of the compound after 12 hrs by shake-flask method | 356.33 | 2.4695 | 135.29 | 0.052632 |
CN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1 | -5.30103 | CHEMBL2420425 | Aqueous solubility of the compound at pH 7.4 | 568.699 | 4.8504 | 78.26 | 0.3125 |
CCCN1CCC(N(CCC(C)C)C(=O)Nc2cccc(C(F)(F)F)c2)CC1 | -4.21467 | CHEMBL4228013 | Solubility of the compound at pH 7.4 after 18 hrs by UV-spectroscopy | 399.501 | 5.4598 | 35.58 | 0.666667 |
COc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C2CC2)cn1 | -6 | CHEMBL3937635 | Aqueous solubility of the compound | 460.509 | 4.603 | 78.27 | 0.269231 |
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3cc1O2)C(=O)NS(=O)(=O)C1CC1 | -1.897417 | CHEMBL2063089 | Aqueous solubility of the compound | 765.93 | 3.9069 | 182.33 | 0.615385 |
Nc1ncnc2c1sc1cc(-c3cccc(C(=O)NCC(=O)N4CCOCC4)c3)ccc12 | -4.851472 | CHEMBL3347694 | Solubility of the compound in phosphate buffer at pH 6.5 by nephelometry | 447.52 | 2.6823 | 110.44 | 0.217391 |
CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1 | -4.566482 | CHEMBL4752759 | Solubility in sodium phosphate buffer at pH 7.4 at 1 mg incubated for 24 hrs by triple quadrupole mass spectrometry | 405.392 | 3.8829 | 70.67 | 0.555556 |
N#Cc1ccc2c(C#N)c(O)nc(SCc3ccccc3Cl)c2c1 | -4.643228 | CHEMBL1911706 | Aqueous solubility of the compound | 351.818 | 4.62946 | 80.7 | 0.055556 |
C[n+]1c(/C=C/c2ccc(C#N)cc2)cc(/C=C2\Sc3ccccc3N2CCCN2CCOCC2)c2ccccc21.[I-] | -4.08087 | CHEMBL4877572 | Water solubility of compound at 25 degreeC | 672.636 | 3.34338 | 43.38 | 0.235294 |
CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCN1CCOCC1)C(C)C | -3.707964 | CHEMBL52060 | Aqueous solubility at a pH of 7.4. | 786.112 | 4.6745 | 141.7 | 0.795455 |
Cc1cc(C(=O)O)nn1-c1nc(-c2ccc(F)cc2)cc(=O)[nH]1 | -3.809668 | CHEMBL4756582 | Aqueous solubility of compound at pH 7.4 | 314.276 | 1.76832 | 100.87 | 0.066667 |
CC(=O)Nc1cc(Nc2cc(NC3COC3)n3ncc(C#N)c3n2)c(F)cc1C1CC1 | -5.09691 | CHEMBL2409198 | Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs | 421.436 | 3.13018 | 116.37 | 0.333333 |
Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)nn(COP(=O)(O)O)c1=O | -2.014053 | CHEMBL4461473 | Aqueous solubility of the compound in phosphate buffer of pH 7.4 after overnight incubation by HPLC-UV analysis | 535.759 | 2.19478 | 161.6 | 0.222222 |
O=C(O)c1cc(-c2ccc([C@@]3(O)C[C@H]4CC[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1 | -5.844718 | CHEMBL5092515 | Aqueous solubility of the compound at pH 7.4 | 517.547 | 6.8503 | 69.56 | 0.258065 |
COc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O | -1.302771 | CHEMBL157635 | Solubility (phosphate buffered saline) | 282.256 | -1.5536 | 122.75 | 0.545455 |
CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.Cl | -5.221849 | CHEMBL1170875 | Aqueous solubility of the compound | 611.227 | 5.6924 | 90.98 | 0.558824 |
O=C(O)c1cc(-c2ccc(-c3cc(CO)on3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1 | -5.133985 | CHEMBL4853466 | Aqueous solubility of compound at pH 7.4 | 506.44 | 5.4656 | 114.27 | 0.076923 |
COCCOc1ccccc1C(=O)Nc1cc2c(cc1OC(C)C)n(C)c(=O)n2C | -3.375899 | CHEMBL3828500 | Solubility of the compound in phosphate buffered saline at pH 7.4 by chemiluminescent nitrogen detection method | 413.474 | 2.9417 | 83.72 | 0.363636 |
C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F | -5.862802 | CHEMBL294029 | Aqueous solubility was determined | 437.475 | 4.24298 | 87.62 | 0.181818 |
CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4nnn(CC)c4n3)cc2)cc1 | -5.712294 | CHEMBL591357 | Solubility at pH 7.4 | 515.578 | 3.1385 | 139.19 | 0.307692 |
CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cccc(OCCCO)c2)c2cccnc21.Cl | -4.647809 | CHEMBL539597 | Solubility in phosphate buffer at pH 5.5 | 622.21 | 7.5196 | 131.5 | 0.382353 |
CCc1cccc(COC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)n1 | -6.134709 | CHEMBL156516 | Solubility (buffer pH 7.4) | 681.834 | 5.306 | 151.77 | 0.358974 |
CN1CC=C(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1 | -3.829738 | CHEMBL1774327 | Solubility of compound at pH 7 | 499.497 | 3.4357 | 111.19 | 0.333333 |
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cscn2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O | -3.172217 | CHEMBL344272 | Compound was evaluated for the solubility at pH 7.4 | 683.872 | 2.935 | 150.4 | 0.628571 |
CN1CCCC1CCNc1ccc(OC(F)(F)F)c(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1 | -3.8041 | CHEMBL1271535 | Solubility of compound at pH 7 | 530.555 | 3.613 | 123.22 | 0.44 |
COc1ccc2c(c1)CCCCN2c1nc(C)nc2ccccc12 | -5.035998 | CHEMBL3126760 | Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 4 hrs by HPLC-UV method | 319.408 | 4.42122 | 38.25 | 0.3 |
CCCc1cc(C2=NC3OCCCC3S2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O | -4.259637 | CHEMBL221044 | Aqueous solubility at pH 6.8 | 509.668 | 5.99 | 77.35 | 0.517241 |
O=c1[nH]nc(-c2ccc(Cl)c(C(F)(F)F)c2)o1 | -3.148742 | CHEMBL4788846 | Aqueous solubility of the compound | 264.59 | 2.7021 | 58.89 | 0.111111 |
Cc1ccc(-c2cccc(CO)c2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C | -3.207738 | CHEMBL3754085 | Aqueous solubility of compound at pH 6 after 20 hrs by HPLC analysis | 390.439 | 4.11666 | 99.52 | 0.173913 |
CSc1nc(NCCc2cccc(F)c2)c2cnn(CC(Cl)c3ccccc3)c2n1 | -6.230623 | CHEMBL235756 | Aqueous solubility of the compound in dimethyl sulfoxide | 441.963 | 5.322 | 55.63 | 0.227273 |
C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1 | -5.149685 | CHEMBL228654 | Solubility in phosphate buffered saline | 282.303 | 2.3881 | 100.01 | 0.066667 |
CCS[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21 | -5.293291 | CHEMBL1910418 | Solubility of the compound in water | 310.419 | 3.5917 | 75.4 | 0.6 |
NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)s1 | -1.356547 | CHEMBL35061 | Solubility in Chloroform buffer at pH 7.4 | 593.644 | 0.1393 | 228.38 | 0.26087 |
O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1ccccc1F | -4.070581 | CHEMBL4633906 | Solubility of compound in pH 7.4 sodium phosphate buffer | 364.464 | 5.9375 | 41.13 | 0.434783 |
Cc1ccc(C(=O)Nc2ccc(OCCCN3CCOCC3)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1 | -3.811971 | CHEMBL4439157 | Solubility of compound in pH 7.4 phosphate buffer after 24 hrs by HPLC analysis | 622.648 | 5.30882 | 121.47 | 0.375 |
COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C2=C(C)c3ccccc3C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1 | -5.639005 | CHEMBL3319584 | Solubility of the compound in phosphate buffer at pH 7.2 at 10 mg/ml after 24 hrs by HPLC-UV method | 609.723 | 3.3425 | 126.13 | 0.333333 |
CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3OC)nc1-2 | -4.229148 | CHEMBL1807305 | Solubility of the compound at pH 7 | 622.774 | 4.8827 | 117.51 | 0.4 |
O=C(Nc1cnc(Oc2ccc(F)cc2)nc1)N1CCc2ncccc2[C@@H]1c1ccc(F)cc1 | -4.071179 | CHEMBL4458424 | Aqueous solubility of the compound at pH 6.5 incubated for 24 hrs under shaking condition by HPLC-MS/MS analysis | 459.456 | 5.1217 | 80.24 | 0.12 |
CS(=O)(=O)N1CCOc2cc(COc3ccccc3)cnc21 | -5 | CHEMBL1682833 | Equilibrium solubility of the compound at pH 7.4 | 320.37 | 1.819 | 68.73 | 0.266667 |
Cc1cc(C)c(N(C)C)c(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl | -0.984991 | CHEMBL303565 | Compound was evaluated for the aqueous solubility (AS) in mg/mL (Measured in 0.2 M phosphate buffer of pH 7.4) | 483.015 | 4.74228 | 104.54 | 0.3 |
COc1ccc2c(c1)/C(=C1\Nc3ccccc3\C1=N/OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2 | -4.011573 | CHEMBL4085289 | Solubility of the compound in water by spectrophotometric method | 513.503 | 0.0213 | 171.33 | 0.36 |
Cc1nc(Nc2cccc(N3CCCC3=O)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2 | -7.267606 | CHEMBL4558527 | Solubility of compound at pH 7.4 | 551.694 | 4.54172 | 112.57 | 0.407407 |
O=C(OCCCOC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1 | -4.481486 | CHEMBL5282839 | Aqueous solubility of compound assessed as Cmax incubated for 3 days by UV spectrophotometer based shake-flask method | 348.307 | 1.9129 | 133.52 | 0.176471 |
CC(C)c1ccc(CC(=O)Nc2ccn(CC3CCC(F)(F)CO3)n2)cc1 | -4.673752 | CHEMBL4205399 | Solubility of the compound in phosphate buffer at pH 7 after 24 hrs by HPLC/UV method | 377.435 | 4.002 | 56.15 | 0.5 |
CC(C)c1cccc(C(C)C)c1OC(=O)[N-]S(=O)(=O)Oc1c(C(C)C)cccc1C(C)C.[Na+] | -1.362272 | CHEMBL25110 | Aqueous solubility of the compound at pH 6.87 to 9.85 | 483.606 | 4.3805 | 83.77 | 0.48 |
CC(C)(C)OC(=O)N1CCN(CCn2ncc3c2nc(N)n2c(=O)n(Cc4ccccc4)nc32)CC1 | -4 | CHEMBL1762630 | Solubility of the compound at pH 7.4 | 493.572 | 1.4239 | 128.81 | 0.458333 |
CC(C)NC(=O)CCn1c(=O)c2cc(Cl)ccc2n2c(=S)[nH]nc12 | -4.654813 | CHEMBL4746990 | Aqueous solubility of compound | 365.846 | 2.27489 | 84.19 | 0.333333 |
N#Cc1cccc(Nc2cc(C3CC3)c(C(=O)NCC3CCOCC3)cn2)c1 | -4.973659 | CHEMBL480212 | Aqueous solubility at pH 7.4 | 376.46 | 3.73068 | 87.04 | 0.409091 |
NC(=O)CN[C@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1 | -2.760062 | CHEMBL213908 | Solubility in sodium acetate/acetic acid buffer at pH 5 | 460.418 | 4.6305 | 64.35 | 0.409091 |
Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4C(=O)c3cccnc3)nc21 | -3.737549 | CHEMBL3805900 | Solubility of compound at pH 7 | 434.544 | 2.6695 | 76.26 | 0.5 |
O=C(NCCO)c1ccc2ccc(C(=O)c3ccccc3)c-2cc1 | -4.726129 | CHEMBL5192426 | Aqueous solubility of the compound at pH 4.5 incubated for 24 hrs under shaking condition by LC-UV analysis | 319.36 | 2.7445 | 66.4 | 0.1 |
O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 | -1.689781 | CHEMBL91014 | Aqueous solubility | 489.532 | 3.0004 | 113.04 | 0.346154 |
COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(C)=O | -4.484792 | CHEMBL498419 | Solubility at 50 mg in phosphate buffer at pH 5.0 | 459.546 | -0.8528 | 154.06 | 0.444444 |
Cc1c(Cl)nc(C2CC2)nc1Cl | -3.823909 | CHEMBL3622905 | Aqueous solubility of the compound at pH 7 | 203.072 | 2.96922 | 25.78 | 0.5 |
N#Cc1cnc2c(Br)cc(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1 | -5.372655 | CHEMBL241988 | Aqueous solubility at pH 7.4 | 471.721 | 5.74028 | 89.42 | 0.05 |
CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCNCC2)CC1 | -3.69897 | CHEMBL2312647 | Aqueous solubility of the compound at ph 6.5 | 492.455 | 3.3834 | 94.21 | 0.521739 |
CC(C)c1ccc(NC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1 | -5.259637 | CHEMBL5078496 | Solubility of the compound in pH 7.4 by UV spectrometry | 350.426 | 2.82578 | 85.15 | 0.368421 |
Clc1cccc(-c2ccnc3[nH]ccc23)c1 | -3.60206 | CHEMBL4070450 | Solubility of the compound in buffer | 228.682 | 3.8833 | 28.68 | 0 |
C[C@H](N)C(=O)N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.Cl.O | -3.831497 | CHEMBL1202633 | Solubility (at pH 7.4) | 474.892 | 0.952 | 149.16 | 0.45 |
CS(=O)(=O)O.C[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C[C@H]1N | -4.360321 | CHEMBL282588 | Tested for aqueous solubility | 458.512 | 1.2762 | 155.82 | 0.526316 |
CN[C@H]1CCN(c2c(-c3ccccc3)c(C)c(C#N)c3nc(C(C)(C)C)oc23)C1.Cl | -3.549183 | CHEMBL1270627 | Solubility in water at pH 6.8 | 424.976 | 5.1923 | 65.09 | 0.416667 |
O=C(Nc1ccc(F)c(-c2nc3ncc(-c4cccnc4F)cn3n2)c1)N1CC[C@@H](F)C1 | -4.415669 | CHEMBL4544608 | Solubility of the compound in pH 6.5 phosphate buffered saline at 50 uM after overnight incubation by LC-MS analysis | 439.401 | 3.7072 | 88.31 | 0.190476 |