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    • Cart Contents | ZINC Is Not Commercial - A database of commercially-available compounds
    UCSF

    Default (Public by jai.dbt@gmail.com) Default Purchasability Report

    ZINC Item Suppliers, Protomers, & Similar Substances

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-bromo-N'-(3-chlorophenyl)nicotinohydrazide 5-bromo-N'-(3-chlorophenyl)nicot…

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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) 2.96 5.41 -8.05 2 4 0 54 326.581 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(1,2-diazabicyclo[2.2.2]oct-2-yl)-1-phenylpropyl acetate 3-(1,2-diazabicyclo[2.2.2]oct-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) 2.91 9.65 -35.59 1 4 1 34 289.399 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-{[2-(2-methoxyphenoxy)ethyl]sulfanyl}-6-methyl-4(1H)-pyrimidinone 2-{[2-(2-methoxyphenoxy)ethyl]su…

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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) 2.67 5.71 -12.19 1 5 0 64 292.36 6 ↓
    Mid Mid (pH 6-8) 3.13 3.72 -52.28 0 5 -1 67 291.352 6 ↓

    Analogs

    4164071
    4164071

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S)-1-(4-ethoxyphenyl)-3-(1-piperidyl)pyrrolidine-2,5-dione (3S)-1-(4-ethoxyphenyl)-3-(1-pip…

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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) 1.71 8.15 -51.18 1 5 1 51 303.382 4 ↓
    Mid Mid (pH 6-8) 1.71 5.89 -10.19 0 5 0 50 302.374 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-benzyl-2-{[(4-fluorophenyl)sulfonyl]amino}-N-methylacetamide N-benzyl-2-{[(4-fluorophenyl)sul…

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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 -3.52 -14.66 1 5 0 66 336.388 6 ↓

    Analogs

    8575395
    8575395

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(3,5-dimethylphenyl)-2-{4-hydroxy-2-[(1-methylethylidene)hydrazono]-2,5-dihydro-1,3-thiazol-5-yl}acetamide N-(3,5-dimethylphenyl)-2-{4-hydr…

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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) 2.27 6.7 -13.19 2 6 0 83 332.429 4 ↓
    Ref Reference (pH 7) 2.27 6.74 -12.42 2 6 0 83 332.429 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(4-chlorophenyl)-N'-(5-methyl-1,3,4-thiadiazol-2-yl)urea N-(4-chlorophenyl)-N'-(5-methyl-…

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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) 2.25 4.48 -17.47 2 5 0 67 268.729 2 ↓
    Hi High (pH 8-9.5) 1.88 3.01 -45.33 1 5 -1 73 267.721 3 ↓
    Mid Mid (pH 6-8) 1.88 1.84 -33.93 1 5 -1 72 267.721 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3-Chloro-quinoxalin-2-yl)-piperidin-3-ol 1-(3-Chloro-quinoxalin-2-yl)-pip…

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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) 2.52 -5.29 -7.54 1 4 0 49 263.728 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [1-(3-Chloro-quinoxalin-2-yl)-piperidin-3-yl]-methanol [1-(3-Chloro-quinoxalin-2-yl)-pi…

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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) 2.90 -5.15 -8.88 1 4 0 49 277.755 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl (6-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetate methyl (6-methoxy-3-oxo-3,4-dihy…

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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) 1.21 -0.11 -8.68 1 5 0 64 267.306 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-(benzylsulfanyl)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione 6-(benzylsulfanyl)-1,3-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) 1.77 0.72 -8.86 0 4 0 44 262.334 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3-methylphenyl)-2,5-dioxo-3-pyrrolidinyl N'-phenylimidothiocarbamate 1-(3-methylphenyl)-2,5-dioxo-3-p…

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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) 2.31 8.79 -13.99 2 5 0 76 339.42 4 ↓
    Ref Reference (pH 7) 2.31 8.2 -13.89 2 5 0 76 339.42 4 ↓
    Ref Reference (pH 7) 2.31 8.2 -14.32 2 5 0 76 339.42 4 ↓

    Analogs

    2358238
    2358238
    2917441
    2917441
    11691382
    11691382
    12421556
    12421556

    Draw Identity 99% 90% 80% 70%

    Popular Name: keto-dimethyl-N-phenyl-BLAHcarboxamide keto-dimethyl-N-phenyl-BLAHcarbo…

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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) 2.97 9.67 -16.39 1 6 0 68 332.363 2 ↓

    Analogs

    36743350
    36743350

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(3,4-dimethoxyphenyl)thiophene-2-sulfonamide N-(3,4-dimethoxyphenyl)thiophene…

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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) 2.30 -4.1 -11.68 1 5 0 64 299.373 5 ↓
    Hi High (pH 8-9.5) 2.30 -3.52 -44.16 0 5 -1 66 298.365 5 ↓

    Analogs

    861225
    861225
    861226
    861226

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile 4-(2,4-dimethoxyphenyl)-2-methyl…

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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) 2.92 0.29 -12.4 0 5 0 71 324.38 3 ↓
    Mid Mid (pH 6-8) 3.10 0.49 -12.46 0 5 0 71 324.38 3 ↓

    Analogs

    181553
    181553
    4066872
    4066872
    4066873
    4066873
    38193755
    38193755
    38193756
    38193756

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile 4-(3,4-dimethoxyphenyl)-2-methyl…

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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) 3.00 0.46 -12.61 0 5 0 71 324.38 3 ↓
    Mid Mid (pH 6-8) 3.18 0.64 -12.71 0 5 0 71 324.38 3 ↓
    Mid Mid (pH 6-8) 3.18 1.9 -15.28 0 5 0 71 324.38 3 ↓

    Analogs

    13110712
    13110712
    34979785
    34979785
    34979993
    34979993
    34979996
    34979996

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-ethyl-2-imino-benzoimidazol-1-yl)-1-(2-furyl)ethanone 2-(3-ethyl-2-imino-benzoimidazol…

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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) -1.59 10.38 -29.19 2 5 1 65 270.312 4 ↓

    Analogs

    21788572
    21788572
    21788576
    21788576
    34991404
    34991404
    34991405
    34991405
    34991452
    34991452

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(3,4-dimethoxybenzyl)cyclohexanamine N-(3,4-dimethoxybenzyl)cyclohexa…

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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) 3.05 0.08 -44.79 2 3 1 35 250.362 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)ethanamine 2-(3,4-dimethoxyphenyl)-N-(pyrid…

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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) 1.71 -0.13 -54.29 2 4 1 47 273.356 7 ↓
    Lo Low (pH 4.5-6) 1.71 -0.02 -116.72 3 4 2 49 274.364 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(p-tolyl)acetamide 2-[[5-(2-hydroxyphenyl)-1H-1,2,4…

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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) 3.41 5.89 -13.48 3 6 0 91 340.408 5 ↓
    Hi High (pH 8-9.5) 3.41 5.68 -57.11 2 6 -1 89 339.4 5 ↓
    Hi High (pH 8-9.5) 3.41 6.7 -55.46 2 6 -1 94 339.4 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name:

    Find On: PubMed — Wikipedia — Google

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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) 2.66 2.39 -9.87 1 4 0 55 310.202 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 3.48 11.59 -14.78 0 5 0 53 322.393 3 ↓

    Analogs

    191386
    191386

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-[(2,5-dichloroanilino)carbonyl]-3-cyclohexene-1-carboxylic acid 6-[(2,5-dichloroanilino)carbonyl…

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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) 3.31 8.36 -58.54 1 4 -1 69 313.16 3 ↓

    Analogs

    34558666
    34558666

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(phenylsulfonyl)-1H-indole 1-(phenylsulfonyl)-1H-indole

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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) 3.14 6.62 -10.54 0 3 0 39 257.314 2 ↓

    Analogs

    522284
    522284
    36349099
    36349099

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-{[4-(methyloxy)phenyl]methyl}-4-(pyridin-3-ylcarbonyl)piperazine 1-{[4-(methyloxy)phenyl]methyl}-…

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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) 1.01 0.02 -51.41 1 5 1 46 312.393 4 ↓

    Analogs

    6351197
    6351197

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(4-ethoxyphenyl)diazenyl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide 4-[(4-ethoxyphenyl)diazenyl]-3-m…

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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 -2.94 -19.72 2 7 0 92 305.363 5 ↓

    Analogs

    12042359
    12042359
    16737446
    16737446

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3-methylphenyl)-4-(phenylsulfonyl)piperazine 1-(3-methylphenyl)-4-(phenylsulf…

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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) 3.26 -4.95 -9.28 0 4 0 40 316.426 3 ↓

    Analogs

    39975222
    39975222
    39975223
    39975223

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(5-chloro-2-pyridinyl)-N'-cyclohexylurea N-(5-chloro-2-pyridinyl)-N'-cycl…

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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) 3.30 -2.6 -12.31 2 4 0 54 253.733 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 2.30 4.66 -8.62 2 4 0 54 261.712 3 ↓
    Lo Low (pH 4.5-6) 2.30 5.06 -36.99 3 4 1 55 262.72 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl {[3-(3,4-dichlorophenyl)-3-oxo-1-propenyl]amino}acetate methyl {[3-(3,4-dichlorophenyl)-…

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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) 2.57 7.04 -15.85 1 4 0 55 288.13 6 ↓
    Ref Reference (pH 7) 2.57 6.62 -10.31 1 4 0 55 288.13 6 ↓
    Mid Mid (pH 6-8) 2.57 7.24 -51.69 2 4 1 60 289.138 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(2-methoxyphenyl)-4-(2-thienylsulfonyl)piperazine 1-(2-methoxyphenyl)-4-(2-thienyl…

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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) 2.80 5.34 -11.22 0 5 0 50 338.454 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-fluorobenzenesulfonamide N-(1,3-benzodioxol-5-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) 3.06 -4.43 -13.34 1 5 0 64 343.763 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[2-(diethylamino)ethyl]-2-(3-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one 3-[2-(diethylamino)ethyl]-2-(3-f…

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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) 3.07 10.89 -43.85 2 4 1 37 342.438 6 ↓

    Analogs

    6597359
    6597359

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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) 2.95 2.91 -11.96 1 5 0 65 299.392 5 ↓

    Analogs

    8439395
    8439395

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-cyano-4,9,9-trimethyl-1,4,9,9a-tetrahydro-2H-pyrrolo[3,2-b]quinolin-2-ylidene)malononitrile 2-(3-cyano-4,9,9-trimethyl-1,4,9…

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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) 3.12 8.17 -16.29 1 5 0 87 301.353 0 ↓

    Analogs

    8439398
    8439398

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-cyano-4,9,9-trimethyl-1,4,9,9a-tetrahydro-2H-pyrrolo[3,2-b]quinolin-2-ylidene)malononitrile 2-(3-cyano-4,9,9-trimethyl-1,4,9…

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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) 3.12 8.17 -16.28 1 5 0 87 301.353 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N'-[1,3-dimethyl-2,6-dioxo-5-(1,2,2-tricyanovinyl)-1,2,3,6-tetrahydro-4-pyrimidinyl]-N,N-dimethylimidoformamide N'-[1,3-dimethyl-2,6-dioxo-5-(1,…

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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) -1.01 5.74 -13.5 0 9 0 130 311.305 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-bromo-1H,3H-benzo[de]isochromene-1,3-dione 6-bromo-1H,3H-benzo[de]isochrome…

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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) 2.85 1.66 -8.78 0 3 0 47 277.073 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(1,3-dioxo-1H,3H-benzo[de]isochromen-6-yl)carbonyl]benzoic acid 2-[(1,3-dioxo-1H,3H-benzo[de]iso…

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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) 3.02 2.58 -52.38 0 6 -1 104 345.286 3 ↓

    Analogs

    21649584
    21649584

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)benzamide N-(2-methyl-4-oxo-4H-pyrido[1,2-…

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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) 2.09 8.09 -23.97 1 5 0 63 279.299 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(2-methoxyphenyl)-methylsulfonyl-amino]-N-(2-pyridylmethyl)acetamide 2-[(2-methoxyphenyl)-methylsulfo…

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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) 1.26 3.94 -24.13 1 7 0 89 349.412 7 ↓
    Lo Low (pH 4.5-6) 1.26 4.34 -49.77 2 7 1 90 350.42 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(4-methyl-2-pyridinyl)-N'-(4-propoxybenzoyl)thiourea N-(4-methyl-2-pyridinyl)-N'-(4-p…

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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 -0.74 -21.52 2 5 0 63 329.425 7 ↓
    Lo Low (pH 4.5-6) 3.46 -0.69 -35.66 3 5 1 64 330.433 7 ↓

    Analogs

    6310620
    6310620
    26387469
    26387469
    33778082
    33778082

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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) 2.77 4.08 -15.72 2 5 0 75 338.454 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[4-(1H-tetraazol-1-yl)phenyl]-2-furaldehyde [amino(hydroxy)oxidocarbohydrazonoyl]hydrazone 5-[4-(1H-tetraazol-1-yl)phenyl]-…

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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) 1.11 7.45 -48.9 2 12 -1 165 340.283 7 ↓
    Mid Mid (pH 6-8) 1.11 8 -25.42 3 12 0 163 341.291 7 ↓
    Mid Mid (pH 6-8) 0.98 7.57 -47.73 2 12 -1 167 340.283 6 ↓

    Analogs

    694123
    694123
    279344
    279344

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-{[5-(4-aminophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide 2-{[5-(4-aminophenyl)-4-methyl-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) 2.37 7.25 -15.07 3 6 0 86 339.424 5 ↓

    Analogs

    6433991
    6433991

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-{[2-(cyclohexylamino)-2-oxoethyl]sulfanyl}-N-(4-methylphenyl)acetamide 2-{[2-(cyclohexylamino)-2-oxoeth…

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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) 3.10 7.28 -19.64 2 4 0 58 320.458 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2,6-diisopropylphenyl)-N-(1,1-dioxido-1,2-benzisothiazol-3-yl)amine N-(2,6-diisopropylphenyl)-N-(1,1…

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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) 2.78 8.48 -18.74 1 4 0 59 342.464 4 ↓

    Analogs

    6499509
    6499509

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-amino-3-(heptylsulfanyl)[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one 5-amino-3-(heptylsulfanyl)[1,2,4…

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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) 3.44 6.85 -48.27 2 6 -1 92 280.377 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(4-methylphenyl)-1-(propylsulfonyl)-4-piperidinecarboxamide N-(4-methylphenyl)-1-(propylsulf…

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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) 2.62 5.52 -21.04 1 5 0 66 324.446 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(Methyl-phenyl-sulfamoyl)-benzoic acid 3-(Methyl-phenyl-sulfamoyl)-benz…

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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) 2.84 5.36 -58.27 0 5 -1 78 290.32 4 ↓
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