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
|
|---|---|---|---|---|---|---|---|
O=C1CCc2ccc(O)c(c2)Oc2ccc(cc2)/C=C\CO1 | -2.772794 | CHEMBL565025 | Solubility in water at 25 degC | 296.322 | 3.6871 | 55.76 | 0.166667 |
Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1 | -5.154902 | CHEMBL2311578 | Solubility of the compound in ammonium acetate buffer at pH 7 | 520.68 | 5.65492 | 86.97 | 0.296296 |
COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)sc2n1.Cl | -1.06459 | CHEMBL574638 | Aqueous solubility by HPLC analysis | 580.176 | 4.3604 | 104.73 | 0.5 |
Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)NC2CC2)c1 | -4.431798 | CHEMBL4869882 | Aqueous solubility of the compound | 452.461 | 3.48172 | 117.34 | 0.208333 |
COC(C)(C)C1CCCN1c1ccnc2[nH]ncc12 | -3 | CHEMBL4089106 | Solubility of the compound in buffer | 260.341 | 2.3517 | 54.04 | 0.571429 |
C[C@H]1Cc2[nH]nc(-c3cscn3)c2CN1C(=O)Nc1ccc(F)c(Br)c1 | -4.346787 | CHEMBL4740070 | Solubility of the compound at pH 7 | 436.31 | 4.4135 | 73.91 | 0.235294 |
Cc1cc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)ccc1OCCC(F)(F)F | -4.567643 | CHEMBL4204573 | Solubility of the compound in phosphate buffer at pH 7 after 24 hrs by HPLC/UV method | 443.429 | 4.0189 | 92.83 | 0.272727 |
CCCn1c(=O)c2nc([C@]34CC[C@](C(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O | -0.790015 | CHEMBL217179 | Solubility in 5% dextrose in water | 388.468 | 2.3829 | 109.98 | 0.7 |
CSSC(C)(C)CCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OP(=O)(O)O)c5ccccc65)cc4c3)cc2c1 | -2.537602 | CHEMBL2158591 | Solubility of the compound in 5% DMA and 95% buffer at pH 7 at 1.5 mg sonicated for 45 mins followed by centrifugation for 45 mins by UV/Vis spectroscopy | 806.303 | 9.0175 | 176.85 | 0.236842 |
CNC(=O)c1cnc2ccccc2c1Nc1ccc(Cl)cc1F | -5.09691 | CHEMBL4749068 | Aqueous solubility of compound at pH 7.4 | 329.762 | 4.1305 | 54.02 | 0.058824 |
CO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C[n+]3cscc3C)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](OC(=O)[n+]2cscc2C)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C.[Br-].[Br-] | -1.589397 | CHEMBL5218703 | Solubility of the compound in water | 1,340.342 | 2.44714 | 215.33 | 0.66129 |
COc1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2c(Cl)cccc2Cl)=C3)cc1 | -4.958389 | CHEMBL426506 | Aqueous solubility of the compound | 454.317 | 5.001 | 70.59 | 0.136364 |
CCCCCCCCn1cc(CN2CCCCCC2)c2c(F)cccc21 | -4.444906 | CHEMBL4067651 | Aqueous solubility of compound at pH 7.4 at 25 degC after 24 hrs | 358.545 | 6.5169 | 8.17 | 0.652174 |
CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cc[nH]n2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O | -2.431798 | CHEMBL342864 | Compound was tested for its solubility in octanol / water at pH 7.4 | 666.82 | 2.2016 | 166.19 | 0.628571 |
O=C(Nc1ccccc1-n1cccn1)c1cccc2c1C(=O)c1ccccc1-2 | -1.777429 | CHEMBL513662 | Solubility in buffer solution containing ethanol:Cremophor:D5W of 12.5:12.5:75 | 365.392 | 4.336 | 63.99 | 0 |
O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc([N+](=O)[O-])cc1 | -4.179323 | CHEMBL2158347 | Aqueous solubility of the compound at pH 7.4 | 385.357 | 2.8495 | 125.43 | 0.058824 |
Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21 | -4.963507 | CHEMBL2181765 | Solubility in phosphate buffer at pH 7.2 after 24 hrs by shake flask method | 551.643 | 6.4849 | 113.57 | 0.30303 |
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)c(=O)c2ccncc21 | -5.211771 | CHEMBL1938941 | Aqueous solubility of the compound in phosphate buffered saline at pH 7.4 | 423.394 | 4.8716 | 63.99 | 0.086957 |
CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnc(C)nc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O | -4.514585 | CHEMBL3260753 | Aqueous solubility of the compound | 555.948 | 4.53394 | 99.97 | 0.230769 |
O=C1CC2(CCN(CCc3ccc(F)c(F)c3)CC2)Oc2c1ccc1ccccc21 | -5 | CHEMBL5170299 | Aqueous solubility of the compound at pH 6.5 by HPLC analysis | 407.46 | 5.1605 | 29.54 | 0.32 |
CCOC(=O)C1=C(C)NC(=O)NC1c1cc2c(cc1OC)OC(C)(CC)C=C2Cl | -4.791663 | CHEMBL4584196 | Solubility of compound in water incubated for 5 hrs by LC-MS/MS analysis | 420.893 | 4.027 | 85.89 | 0.428571 |
C[C@@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-n1nccn1 | -3.793174 | CHEMBL3394842 | Aqueous solubility of the compound at pH 7 | 431.471 | 4.0267 | 73.14 | 0.25 |
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C | -4.071746 | CHEMBL301982 | Solubility of the compound in water measured by UV-Visible spectral analysis | 450.619 | 6.6977 | 74.6 | 0.655172 |
CN1CCN(c2ccc(Nc3nccc(-c4cc5c([nH]4)CCNC5=O)n3)cc2)CC1 | -3.730487 | CHEMBL4105185 | Aqueous solubility of compound in pH 7.4 solution after 24 hrs | 403.49 | 2.253 | 89.18 | 0.318182 |
CCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](COC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](N)CCCCN)C(C)C)O4)c(=O)nc3o2)cc1 | -1.118706 | CHEMBL1688785 | Aqueous solubility of the compound at 25 DegC after 24 hrs | 722.884 | 3.1689 | 205.24 | 0.605263 |
Cc1nc(C)c(/C=C/C(=O)N2CCC=CC2=O)nc1C | -3.803766 | CHEMBL4088257 | Aqueous solubility of compound by HPLC analysis | 271.32 | 1.73016 | 63.16 | 0.333333 |
COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(ncnc4-c4ccccn4)C3)c12 | -5.217925 | CHEMBL3746511 | Solubility of amorphous form of compound in 50 mM potassium phosphate buffer at pH 6.5 by UV-Vis HPLC analysis | 495.503 | 2.08022 | 144.67 | 0.2 |
COc1ccc2cc3[n+](cc2c1OCC(O)Cn1cc(C=O)c2ccccc21)CCc1cc2c(cc1-3)OCO2.[Br-] | -3.102373 | CHEMBL5087874 | Aqueous solubility of the compound in saline | 603.469 | 1.2988 | 83.03 | 0.225806 |
CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 | -5.522879 | CHEMBL2335896 | Aqueous solubility of the compound in phosphate buffer at pH 7.4 by HPLC-UV analysis | 383.455 | 4.6325 | 79.8 | 0.130435 |
CN1CC(=O)N[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)CC(=O)N[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C1=O | -6.148742 | CHEMBL4526443 | Solubility of the compound in pH 7.4 phosphate buffered saline after 2 hrs by UV-HPLC analysis | 1,123.455 | 8.3644 | 166.25 | 0.272727 |
CN(C)CC/C=C/c1ccc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2c1 | -5.689351 | CHEMBL485574 | Aqueous stability at pH 7.4 | 489.048 | 6.35308 | 69.77 | 0.192308 |
CN(C)Cc1ccc(Nc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)cc1 | -4.201017 | CHEMBL513208 | Solubility in aqueous buffer at pH 7.4 | 428.924 | 5.4276 | 65.97 | 0.15 |
COC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)c(F)c1 | -4.80666 | CHEMBL4447277 | Aqueous solubility in 50 mM phosphate buffer at pH 6.5 after overnight incubation by HPLC based lyophilized solubility assay | 448.495 | 2.4458 | 76.05 | 0.380952 |
CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)cccc2Cl)(C(=O)N2CCOCC2)CC1 | -1.690193 | CHEMBL223743 | Aqueous solubility of the compound | 489.997 | 1.8897 | 96.02 | 0.619048 |
C[Si]1(C)CCN(Cc2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)CC1 | -5.429457 | CHEMBL3967768 | Solubility of the compound at pH 7.4 by HPLC method | 430.455 | 6.3701 | 21.06 | 0.318182 |
CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C(C)=O)CC1 | -5.69897 | CHEMBL480822 | Aqueous solubility of the compound | 502.402 | 4.4513 | 100.79 | 0.291667 |
O=C(O)COc1ccc2nc(-c3cn(-c4ccc(O)c(F)c4)nn3)ccc2c1 | -4.011965 | CHEMBL3899123 | Aqueous solubility of the compound in Britton-Robinson buffer after 48 hrs at pH 6.5 by UV-vis spectrophotometry based shake flask method | 380.335 | 2.7906 | 110.36 | 0.052632 |
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NCCCN3CCCCC3)c3cc(Cl)ccc32)c(C)c1 | -5.396564 | CHEMBL5198918 | Equilibrium solubility of compound in water incubated for 24 hrs by UV-spectroscopy method | 573.181 | 7.15644 | 64.68 | 0.411765 |
O=C(OCCOCCOCCS)c1ccccc1S | -2.39794 | CHEMBL1935485 | Solubility of the compound at pH 7 | 302.417 | 2.0951 | 44.76 | 0.461538 |
C[C@H]1Cn2c(nnc2C(C)(C)F)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1 | -3.360514 | CHEMBL3740114 | Solubility of the compound in water at pH 7.4 | 496.493 | 3.9038 | 96.77 | 0.32 |
Cc1ccccc1Nc1c(Nc2ccc(C)c(S(=O)(=O)N(C)C)c2O)c(=O)c1=O | -5 | CHEMBL239768 | Aqueous solubility in phosphate buffer at pH 7.4 | 415.471 | 2.34254 | 115.81 | 0.2 |
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 | -2.121536 | CHEMBL126 | Solubility of compound in distilled water after 24 hrs by HPLC analysis | 337.351 | 1.1236 | 71.11 | 0.5 |
CCc1nc(CN(C)C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)cs1 | -3.571502 | CHEMBL349812 | Solubility (buffer pH 4) | 700.906 | 5.2827 | 145.78 | 0.394737 |
CCCCCc1ccc(-c2cc(CCC(=O)O)c3c(=O)n(CC4CCCO4)c(N)nc3c2)cc1 | -6.666123 | CHEMBL4225824 | Solubility of the compound in Tris-buffer at pH 7.4 after 16 hrs by HPLC method | 463.578 | 4.5746 | 107.44 | 0.444444 |
C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2C#N)cn1 | -5.031517 | CHEMBL3357995 | Solubility in aqueous phosphate buffer at pH 7.4 after 24 hrs at 25 degC | 523.497 | 2.44768 | 138.34 | 0.380952 |
C=CC(=O)N1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(CC(C)C)cc2C)C1 | -3.764472 | CHEMBL5201286 | Aqueous solubility of compound in phosphate buffer pH 7 at 10 mM for 3 days with stirring by UV-HPLC analysis | 504.616 | 4.39852 | 107.53 | 0.346154 |
O=C(NC[C@@H]1CCOC1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 | -4.769551 | CHEMBL3929298 | Aqueous solubility of the compound | 365.433 | 3.0006 | 70.67 | 0.333333 |
Cc1c(N2CC(NC(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3nc(N)c(F)cc3F)c12 | -1.051335 | CHEMBL3633522 | Solubility of the compound in JP2 solution at pH 6.8 after 24 hrs at 25 degC by HPLC | 461.444 | 2.57842 | 113.48 | 0.318182 |
CC(=O)NC[C@H]1CN(c2ccc(OC[C@H](O)CNc3ccncc3)c(F)c2)C(=O)O1 | -1.608518 | CHEMBL3126086 | Aqueous solubility of the compound by HPLC analysis | 418.425 | 1.5338 | 113.02 | 0.35 |
Clc1cnc(CNc2ccc3cnsc3c2)s1 | -3.291579 | CHEMBL4854482 | Solubility of the compound in phospahte-buffered saline buffer at pH 7.4 incubated for 2 hrs by HPLC/UV analysis | 281.793 | 4.0183 | 37.81 | 0.090909 |
Cc1nc2cc(NC(=O)c3cc4sc(NCCN5CCOCC5)nc4s3)ccc2o1 | -5.324727 | CHEMBL5281280 | Solubility of the compound at pH 7.4 | 443.554 | 3.80382 | 92.52 | 0.35 |
O=C(CN1CCCC2=C1C(=O)N(C1CC1)C2=O)Nc1ccc(-c2cccnc2)nn1 | -3.828692 | CHEMBL4087906 | Solubility of the compound at pH 7.4 | 404.43 | 1.3582 | 108.39 | 0.333333 |
CC(=O)Nc1ccc(O)cc1 | 0.320922 | CHEMBL112 | Solubility of the compound in TPAB-LA1 solvent at 37 degC measured after 24 hrs by HPLC analysis | 151.165 | 1.3506 | 49.33 | 0.125 |
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCOc1ncc(Br)cn1 | -6.59558 | CHEMBL112144 | Water solubility at pH 7.4 | 630.521 | 5.3861 | 134.65 | 0.259259 |
COc1ccc(Nc2ncnc3c2ccn3-c2ccc(C)c(C)c2)cn1 | -5.522879 | CHEMBL5287672 | Aqueous solubility of compound in pH 7.4 | 345.406 | 4.18454 | 64.86 | 0.15 |
Cc1ncccc1OC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC(C)(C)CN12 | -3.851239 | CHEMBL593714 | Solubility at pH 7.4 | 468.579 | 3.06312 | 92.17 | 0.458333 |
c1ccc(Nc2nc(-c3ccccn3)cs2)nc1 | -4.221849 | CHEMBL489770 | Solubility in sodium phosphate buffer at pH 7.4 incubated for 2 hrs at room temperature by UV spectrometry method | 254.318 | 3.3437 | 50.7 | 0 |
CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 | -6.320663 | CHEMBL539697 | Aqueous solubility of the compound at pH 9.0 | 627.746 | 5.81227 | 151.53 | 0.352941 |
C[C@H]1CN(c2cccc3nc(-c4nc(-c5cccc(C(=O)N(C)C)c5)cnc4N)n(C)c23)CCN1 | -3.696804 | CHEMBL3797873 | Solubility of the compound at pH 7.4 by high throughput assay | 470.581 | 2.7794 | 105.2 | 0.307692 |
CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)C)c2=O)nc1 | -5.252544 | CHEMBL4748518 | Equilibrium solubility of compound in McIlvaine buffer at pH 7 incubated for 24 hrs under shaking condition by UV spectrophotometric method | 536.618 | 2.9111 | 154.74 | 0.4 |
N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(CCCCCO)c2n1 | -4.793174 | CHEMBL400542 | Aqueous solubility of compound in deionized water | 405.289 | 3.77948 | 99.65 | 0.333333 |
O=S(=O)(Nc1ccc2c(c1)CCN(Cc1cc[nH]n1)CC2)c1ccc(N2CCOCC2)nc1 | -3.101413 | CHEMBL1078595 | Aqueous solubility at pH 7.4 | 468.583 | 2.0429 | 103.45 | 0.391304 |
CN1/C(=C/C=C2/C=C(/C=C/C3=[N+](CCCCCC(=O)NCc4cn(CCCNC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](Cc5ccccc5)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc5cccc(Cl)c5)nn4)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)C(C)(C)c2cc(S(=O)(=O)O)ccc21 | -3.506008 | CHEMBL5206903 | Water solubility of the compound | 1,795.544 | 9.6329 | 487.6 | 0.433333 |
CC(=O)Nc1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1 | -3.439376 | CHEMBL5273980 | Solubility of the compound in water by UV spectophotometry analysis | 308.337 | 3.0595 | 67.43 | 0.111111 |
Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2nc3ccc(F)cc3s2)CC1 | -5.522879 | CHEMBL5085262 | Solubility of compound at pH 7 | 445.911 | 4.1807 | 111.61 | 0.315789 |
CSc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C)ns2)n1 | -4.60206 | CHEMBL1270795 | Aqueous solubility of the compound | 343.441 | 3.34982 | 83.79 | 0.142857 |
Cc1ccc2nc(-c3cc4nc(N5CCCC5)cc(NC5CCOCC5)n4n3)c(C)nc2c1.Cl | -4.450807 | CHEMBL4449499 | Solubility in artificial interstitial fluid at pH 5 by HPLC analysis | 480.016 | 4.56924 | 80.47 | 0.44 |
CC(=O)NS(=O)(=O)c1cccc(NC(=O)NC2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)c1 | -3.293961 | CHEMBL441989 | Solubility at a pH 7.4 | 511.604 | 3.005 | 137.04 | 0.36 |
O=C(NC1CC1)c1cc2c(N3CCCC3c3ccccn3)ccnc2[nH]1 | -3.60206 | CHEMBL4073623 | Solubility of the compound in buffer | 347.422 | 3.1916 | 73.91 | 0.35 |
Cn1cnc2c(N(C(N)=O)c3c(F)cccc3F)nc(-c3ccccc3F)nc21 | -6 | CHEMBL279311 | Aqueous solubility at pH 7.4 | 398.348 | 3.6644 | 89.93 | 0.052632 |
Cc1nc2c(-c3ccc(F)cc3)cnn2c(NCc2ccccn2)c1S(C)(=O)=O | -8 | CHEMBL4864252 | Aqueous solubility of the compound at pH 7.4 | 411.462 | 3.25442 | 89.25 | 0.15 |
Cc1cncc(NC(=O)n2ccc3cc(Oc4ncnc5c4CCNC5)ccc32)c1 | -3.721246 | CHEMBL3746953 | Aqueous solubility of the compound at pH 6.8 | 400.442 | 3.65292 | 93.96 | 0.181818 |
Cl.S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1 | -4.19151 | CHEMBL2105685 | Solubility of the compound in water by HPLC analysis | 483.981 | 3.7232 | 75.89 | 0.26087 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ncc(-c3ccc(OC(F)F)cc3)cn1)C2 | -4.730476 | CHEMBL1630833 | Solubility of the compound in water at pH 7.0 by HPLC | 419.344 | 2.8275 | 114.43 | 0.277778 |
C[C@@H](N)C(=O)NC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.Cl.O | -4.279612 | CHEMBL1202626 | Solubility (at pH 7.4) | 456.902 | 0.8129 | 149.16 | 0.45 |
CCN([C@@H]1CCN(C(C)c2ccc(F)cc2)C1)S(=O)(=O)NCCc1c(-c2cccs2)n[nH]c1-c1cnccn1 | -3.645081 | CHEMBL1796851 | Aqueous solubility of the compound in water at pH 6.5 | 569.732 | 4.2686 | 107.11 | 0.37037 |
CC(C)(C)NC(=O)[C@H]1N(C(=O)[C@@H](OC(=O)COc2ccccc2)[C@@H](N)Cc2ccccc2)CSC1(C)C.Cl | -1.429174 | CHEMBL5286295 | Water solubility of compound | 564.148 | 3.5638 | 110.96 | 0.464286 |
CS(=O)(=O)Nc1cccc(-c2cc3c(-c4ccc(C(N)=O)cc4)ccnc3[nH]2)c1 | -4.886057 | CHEMBL4127977 | Solubility of the compound in pH 7.4 phosphate buffer saline after 1 hr by chemiluminescence nitrogen detection method | 406.467 | 3.3673 | 117.94 | 0.047619 |
C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2)cn1 | -5.619789 | CHEMBL3357997 | Solubility in aqueous phosphate buffer at pH 7.4 after 24 hrs at 25 degC | 498.487 | 2.576 | 114.55 | 0.4 |
CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(OC)cc13)C(=O)N2 | -5.481486 | CHEMBL104519 | Aqueous solubility of the compound in methanol incubated for 60 min by RP-HPLC-DAD analysis | 397.456 | 2.5877 | 89.43 | 0.15 |
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)CC(C)C)C(C)(C)C | -5.912769 | CHEMBL4549374 | Aqueous solubility of the compound in pH 7.4 phosphate buffer by RP-UPLC analysis | 818.029 | 5.1359 | 203.31 | 0.5 |
COc1ncc(Cl)c2c1c(=O)cc(CO)n2-c1c(Cl)cccc1Cl | -4.05061 | CHEMBL5289977 | Aqueous solubility of the compound at pH 6.8 | 385.634 | 3.8468 | 64.35 | 0.125 |
O=S(=O)(CC1CS1)c1ccc(Oc2ccccc2)cc1 | -5.124572 | CHEMBL483857 | Solubility of the compound in water | 306.408 | 3.368 | 43.37 | 0.2 |
CCCCCCCSc1nc(N)cc(O)n1 | -5.081635 | CHEMBL1425238 | Solubility of the compound in phosphate buffer saline | 241.36 | 2.8269 | 72.03 | 0.636364 |
COc1cc2c(N3CCN(C(=O)c4ccc(F)cc4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1 | -3.961499 | CHEMBL4279648 | Aqueous solubility of compound at 200 uM at pH 7.4 after 18 hrs by spectrophotometric analysis | 536.652 | 3.6706 | 74.27 | 0.482759 |
Cc1csc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12 | -4.030517 | CHEMBL5279709 | Solubility of compound at pH 7.4 | 300.383 | 3.18742 | 65.98 | 0.25 |
Cc1nc(OCc2cn(CCNc3ccnc4cc(Cl)ccc34)nn2)nc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OC(C)C | -4.264561 | CHEMBL4162298 | Solubility in n-octanol at pH 7.4 after 24 hrs by HPLC analysis | 603.039 | 5.40962 | 160.08 | 0.241379 |
CCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NCCN(C)C)n1 | -4.909853 | CHEMBL1230171 | Aqueous solubility of the compound at pH 6.5 | 482.658 | 3.88 | 107.1 | 0.416667 |
O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)[C@H]1C[C@H](NC(=O)c3cccnc3N3CCCC3)C1)CC2 | -5.522879 | CHEMBL3093285 | Aqueous solubility of the compound | 555.704 | 4.4002 | 94.64 | 0.419355 |
CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCC4)c(Cl)cn2)C1 | -3.79588 | CHEMBL4788016 | Solubility of compound in phosphate buffer at pH 7.4 using dried form of sample | 401.898 | 3.1781 | 88.91 | 0.5 |
C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C[C@@H]5CCCO5)c(NC(C)(C)C)nc34)[nH]c21 | -4.920819 | CHEMBL4556760 | Solubility of the compound in phosphate buffer solution at pH 7.4 incubated for 1 hr in shaker and subsequently equilibrated for 72 hrs by LC/MS analysis | 435.528 | 3.5854 | 101.04 | 0.458333 |
CC(C)(C)c1ccc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1 | -5.853872 | CHEMBL5075792 | Solubility of the compound in pH 7.4 by UV spectrometry | 363.465 | 3.60488 | 72.26 | 0.380952 |
COCCOc1cc(-c2ccc3nc(NC(C)=O)cn3c2)cnc1N | -3.958607 | CHEMBL3752175 | Solubility of the compound in phosphate-buffered saline at pH 7.4 | 341.371 | 1.9621 | 103.77 | 0.235294 |
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl | -5.684085 | CHEMBL399318 | Solubility in water at 20 degC | 483.153 | 4.25692 | 88.91 | 0.111111 |
CC(NC(=O)C(C)NC1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1)C(=O)O | -2.738376 | CHEMBL105437 | Aqueous solubility in pH 7.4 phosphate buffer (0.05 M) at 37 degree C | 547.49 | 1.6231 | 153.34 | 0.32 |
C[C@@H]1[C@@H](N(C)C)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 | -3.571953 | CHEMBL334799 | Solubility (buffer pH 7.4) | 359.401 | 2.3124 | 65.78 | 0.473684 |
Cc1nc2ccccc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(N(C)C3CCOCC3)n2n1.Cl | -5.015993 | CHEMBL4456440 | Solubility in artificial interstitial fluid at pH 5 by HPLC analysis | 498.006 | 4.23312 | 71.68 | 0.44 |
CS(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)c1 | -3.752027 | CHEMBL546682 | Solubility of the compound in pH 7.4 phosphate buffer saline after 1 hr by chemiluminescence nitrogen detection method | 392.436 | 3.9986 | 100.12 | 0.047619 |
CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)COOC3)nc1 | -3.310116 | CHEMBL487965 | Aqueous solubility of the compound | 408.457 | 2.3066 | 111.66 | 0.235294 |
COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCCN(C)C | -4.120657 | CHEMBL1091855 | Aqueous solubility at pH 7.4 | 422.481 | 3.93742 | 84.16 | 0.291667 |
Subsets and Splits