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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-ETHYL-2-METHYLENE-3,3-DIMETHYLINDOLINE 1-ETHYL-2-METHYLENE-3,3-DIMETHYL…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.31 2.87 -24.84 0 1 1 3 188.294 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7,8,9,10-tetrahydrophenanthridine 7,8,9,10-tetrahydrophenanthridine

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.41 0.17 -6.25 0 1 0 12 183.254 0 ↓
    Lo Low (pH 4.5-6) 3.41 0.26 -27.13 1 1 1 14 184.262 0 ↓

    Analogs

    662420
    662420

    Draw Identity 99% 90% 80% 70%

    Popular Name: 11-(4-hydroxy-3-methoxyphenyl)-7-(phenylcarbonyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one 11-(4-hydroxy-3-methoxyphenyl)-7…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.46 -2.34 -14.42 3 6 0 87 440.499 4 ↓

    Analogs

    662420
    662420

    Draw Identity 99% 90% 80% 70%

    Popular Name: 11-(4-hydroxy-3-methoxyphenyl)-7-(phenylcarbonyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one 11-(4-hydroxy-3-methoxyphenyl)-7…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.46 -2.34 -15.93 3 6 0 88 440.499 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [1-(2,4-dichlorophenyl)-3-oxo-3-(thiophen-2-yl)propyl]propanedinitrile [1-(2,4-dichlorophenyl)-3-oxo-3-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.45 3.95 -17.05 0 3 0 64 349.242 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [1-(2,4-dichlorophenyl)-3-oxo-3-(thiophen-2-yl)propyl]propanedinitrile [1-(2,4-dichlorophenyl)-3-oxo-3-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.45 3.95 -17.03 0 3 0 64 349.242 5 ↓

    Analogs

    1262456
    1262456

    Draw Identity 99% 90% 80% 70%

    Popular Name: [1-(2-chlorophenyl)-3-oxo-3-(thiophen-2-yl)propyl]propanedinitrile [1-(2-chlorophenyl)-3-oxo-3-(thi…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.79 4.1 -16.56 0 3 0 64 314.797 5 ↓

    Analogs

    1262457
    1262457

    Draw Identity 99% 90% 80% 70%

    Popular Name: [1-(2-chlorophenyl)-3-oxo-3-(thiophen-2-yl)propyl]propanedinitrile [1-(2-chlorophenyl)-3-oxo-3-(thi…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.79 4.1 -16.71 0 3 0 64 314.797 5 ↓

    Analogs

    34484445
    34484445
    41680539
    41680539
    563885
    563885

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-tert-butyl-3-oxobutanamide N-tert-butyl-3-oxobutanamide

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.42 3.82 -13.96 1 3 0 46 157.213 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl (2E)-2-cyano-3-[5-(2,4,6-trichlorophenyl)furan-2-yl]prop-2-enoate methyl (2E)-2-cyano-3-[5-(2,4,6-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.13 4.02 -10.81 0 4 0 63 356.592 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl [(5-amino-4H-1,2,4-triazol-3-yl)thio]acetate methyl [(5-amino-4H-1,2,4-triazo…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.02 3.18 -10.51 3 6 0 94 188.212 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2E)-2-cyano-3-[5-(2,4,6-trichlorophenyl)furan-2-yl]prop-2-enamide (2E)-2-cyano-3-[5-(2,4,6-trichlo…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.00 0.05 -9.35 2 4 0 80 341.581 3 ↓

    Analogs

    40175480
    40175480

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-amino-2-(4-methylpiperidin-1-yl)pyrimidin-4(3H)-one 6-amino-2-(4-methylpiperidin-1-y…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.39 5.11 -10.89 3 5 0 75 208.265 1 ↓

    Analogs

    40175480
    40175480

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-amino-2-(3-methylpiperidin-1-yl)pyrimidin-4(3H)-one 6-amino-2-(3-methylpiperidin-1-y…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.39 5.1 -10.78 3 5 0 75 208.265 1 ↓

    Analogs

    40175480
    40175480

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-amino-2-(3-methylpiperidin-1-yl)pyrimidin-4(3H)-one 6-amino-2-(3-methylpiperidin-1-y…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.39 5.1 -10.68 3 5 0 75 208.265 1 ↓

    Analogs

    8731205
    8731205

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-chloro-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone 2-chloro-1-(2-methyl-1H-indol-3-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.02 0.87 -9.96 1 2 0 32 283.758 3 ↓

    Analogs

    8731206
    8731206

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-chloro-1-(2-methyl-1H-indol-3-yl)-2-phenylethanone 2-chloro-1-(2-methyl-1H-indol-3-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.02 0.82 -8.17 1 2 0 32 283.758 3 ↓

    Analogs

    39957368
    39957368

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl 4-methyl-2-(pyrrolidin-1-yl)pyrimidine-5-carboxylate ethyl 4-methyl-2-(pyrrolidin-1-y…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.79 6.5 -5.68 0 5 0 55 235.287 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,3-dihydroxybenzaldehyde oxime 2,3-dihydroxybenzaldehyde oxime

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.77 -2.37 -8.33 2 4 0 70 153.137 2 ↓
    Ref Reference (pH 7) 1.59 -2.29 -9.17 3 4 0 73 153.137 1 ↓
    Hi High (pH 8-9.5) 0.40 0.49 -41.43 2 4 -1 72 152.129 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: BRD-K43853968-001-01-4 BRD-K43853968-001-01-4

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.26 7.91 -13.71 1 4 0 55 317.288 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl 4-[4-(hydroxymethyl)phenoxy]butanoate methyl 4-[4-(hydroxymethyl)pheno…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.43 3.65 -10.68 1 4 0 56 224.256 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-{2-[(1H-benzotriazol-1-ylmethyl)amino]phenyl}ethanone 1-{2-[(1H-benzotriazol-1-ylmethy…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.68 0.13 -13.77 1 5 0 59 266.304 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-Ethyl-2-methyl-1,3-benzodiazole-5-carbonitrile 1-Ethyl-2-methyl-1,3-benzodiazol…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.69 6.89 -10.07 0 3 0 42 185.23 1 ↓
    Lo Low (pH 4.5-6) 1.69 7.33 -34.59 1 3 1 43 186.238 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1H-benzotriazol-1-ylmethyl)biphenyl-2-amine N-(1H-benzotriazol-1-ylmethyl)bi…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.57 0.24 -9.21 1 4 0 42 300.365 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1H-benzotriazol-1-ylmethyl)-2-chloroaniline N-(1H-benzotriazol-1-ylmethyl)-2…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.46 -0.7 -9.24 1 4 0 42 258.712 3 ↓

    Analogs

    39118857
    39118857
    39118877
    39118877
    39118996
    39118996
    185431
    185431

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.51 7.79 -10.4 0 2 0 22 219.309 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)(2,4-dichlorophenyl)methanone (3-amino-4,6-dimethylthieno[2,3-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.21 7.89 -8.89 2 3 0 56 351.258 2 ↓
    Mid Mid (pH 6-8) 5.21 8.29 -34.15 3 3 1 57 352.266 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1H-benzotriazol-1-ylmethyl)-3-chloroaniline N-(1H-benzotriazol-1-ylmethyl)-3…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.48 -0.85 -7.9 1 4 0 42 258.712 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(2-methoxy-5-methylphenyl)-1H-pyrrole-2,5-dione 1-(2-methoxy-5-methylphenyl)-1H-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.92 5.09 -13.69 0 4 0 48 217.224 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[2-(cyanoacetyl)hydrazino]-4-oxobutanoic acid 4-[2-(cyanoacetyl)hydrazino]-4-o…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -2.26 -2.25 -56.07 2 7 -1 122 198.158 5 ↓

    Analogs

    5037881
    5037881

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(methylsulfanyl)-6-(propan-2-yl)pyrimidin-4-ol 2-(methylsulfanyl)-6-(propan-2-y…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.43 3.69 -7.91 1 3 0 46 184.264 2 ↓
    Hi High (pH 8-9.5) 2.89 1.56 -45.46 0 3 -1 49 183.256 2 ↓

    Analogs

    15022438
    15022438

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-hydroxy-1,3-dimethylpyrimidine-2,4(1H,3H)-dione 6-hydroxy-1,3-dimethylpyrimidine…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.64 -0.17 -34.34 0 5 -1 67 155.133 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-ethylethanamine 1-(2,4-dimethyl-1,3-thiazol-5-yl…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.54 4.3 -38.16 2 2 1 29 185.316 3 ↓
    Hi High (pH 8-9.5) 1.54 3.09 -4.11 1 2 0 25 184.308 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-ethylethanamine 1-(2,4-dimethyl-1,3-thiazol-5-yl…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.54 4.28 -38.35 2 2 1 29 185.316 3 ↓
    Hi High (pH 8-9.5) 1.54 3.1 -4.85 1 2 0 25 184.308 3 ↓

    Analogs

    44511532
    44511532
    44511533
    44511533
    45650798
    45650798
    45650800
    45650800

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-4-[(3-methoxypropyl)amino]benzoic acid 3-amino-4-[(3-methoxypropyl)amin…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.37 2.64 -52.95 3 5 -1 87 223.252 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl 2-(4-oxo-7-phenyl-2-sulfanyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-3-yl)acetate ethyl 2-(4-oxo-7-phenyl-2-sulfan…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.47 7.59 -48.23 1 6 -1 83 328.373 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-Mercaptonicotinonitrile 2-Mercaptonicotinonitrile

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.14 3.51 -47.56 0 2 -1 37 135.171 0 ↓

    Analogs

    43447565
    43447565

    Draw Identity 99% 90% 80% 70%

    Popular Name: SS-3343 SS-3343

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.40 -0.64 -18.98 0 7 0 106 273.266 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: SS-3340 SS-3340

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.02 -0.61 -19.18 0 7 0 106 259.239 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2-nitrophenyl)sulfonyl]acetonitrile [(2-nitrophenyl)sulfonyl]acetoni…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.94 3.74 -17.77 0 6 0 104 226.213 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl [(3-nitropyridin-2-yl)thio]acetate ethyl [(3-nitropyridin-2-yl)thio…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.78 6.27 -12.37 0 6 0 85 242.256 6 ↓

    Analogs

    34560029
    34560029
    39298339
    39298339
    39298340
    39298340
    39298341
    39298341
    39298342
    39298342

    Draw Identity 99% 90% 80% 70%

    Popular Name: trans-4-Aminocyclohexanol trans-4-Aminocyclohexanol

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.52 -1.36 -46.4 4 2 1 48 116.184 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(2,5-dimethylphenyl)sulfonyl]-6,7-difluoroquinolin-4(1H)-one 3-[(2,5-dimethylphenyl)sulfonyl]…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.03 5.3 -39.05 0 4 -1 70 348.35 2 ↓
    Mid Mid (pH 6-8) 3.03 -1.33 -14.67 1 4 0 67 349.358 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-Mercapto-4-oxo-7-phenyl-4,5-dihydro-pyrrolo[3,2-d]pyrimidin-3-yl)-acetic acid (2-Mercapto-4-oxo-7-phenyl-4,5-d…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.48 6.52 -126.53 1 6 -2 97 299.311 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxylic acid 7-fluoro-4-oxo-1,4-dihydroquinol…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.82 3.96 -40.12 1 4 -1 73 206.152 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl 5-oxo-1,2,3,5-tetrahydroimidazo[1,2-a]pyridine-8-carboxylate ethyl 5-oxo-1,2,3,5-tetrahydroim…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.28 4.4 -12.37 1 5 0 68 208.217 3 ↓
    Hi High (pH 8-9.5) 1.28 3.37 -36 0 5 -1 67 207.209 3 ↓
    Lo Low (pH 4.5-6) 1.28 3.18 -35.02 2 5 1 65 209.225 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1'-methyl-1'H-spiro[piperidine-4,2'-quinazolin]-4'(3'H)-one 1'-methyl-1'H-spiro[piperidine-4…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.93 -4.71 -53 3 4 1 48 232.307 0 ↓

    Analogs

    5043057
    5043057

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one 3-(4-methylphenyl)-1,4,8-triazas…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.14 2.22 -50.58 3 4 1 58 244.318 1 ↓

    Analogs

    5043059
    5043059

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one 3-phenyl-1,4,8-triazaspiro[4.5]d…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.69 1.54 -50.61 3 4 1 58 230.291 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-ene-2-thione 3-(4-methoxyphenyl)-1,4,8-triaza…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.89 2.66 -53.53 3 4 1 52 276.385 2 ↓
    Hi High (pH 8-9.5) 1.89 1.33 -6.54 2 4 0 48 275.377 2 ↓

    Parameters Provided:

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