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    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5R,6S)-2-anilino-5-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[6,5-d]pyrimidine-6-carbonitr (5R,6S)-2-anilino-5-(3-chlorophe…

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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 9.78 -18.58 3 7 0 111 391.818 3 ↓
    Mid Mid (pH 6-8) 3.91 8.61 -38.09 2 7 -1 114 390.81 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5S,6S)-2-anilino-5-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[6,5-d]pyrimidine-6-carbonitr (5S,6S)-2-anilino-5-(3-chlorophe…

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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 9.9 -12.55 3 7 0 111 391.818 3 ↓
    Hi High (pH 8-9.5) 3.91 8.19 -43.08 2 7 -1 114 390.81 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5R,6R)-2-anilino-5-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[6,5-d]pyrimidine-6-carbonitr (5R,6R)-2-anilino-5-(3-chlorophe…

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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 9.87 -16.24 3 7 0 111 391.818 3 ↓
    Mid Mid (pH 6-8) 3.91 8.72 -40.63 2 7 -1 114 390.81 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5S,6R)-2-anilino-5-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[6,5-d]pyrimidine-6-carbonitr (5S,6R)-2-anilino-5-(3-chlorophe…

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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 9.78 -18.39 3 7 0 111 391.818 3 ↓
    Mid Mid (pH 6-8) 3.91 8.61 -37.92 2 7 -1 114 390.81 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]pyridine 3-[5-(4-nitrophenyl)-1,3,4-oxadi…

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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) 2.61 3.09 -9.49 0 7 0 98 268.232 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(4-cyanoanilino)carbonyl]-2-pyrazinecarboxylic acid 3-[(4-cyanoanilino)carbonyl]-2-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) 0.93 -0.4 -66.63 1 7 -1 118 267.224 3 ↓

    Analogs

    8743486
    8743486

    Draw Identity 99% 90% 80% 70%

    Popular Name: 8-chloro-10-(3,4-dimethylphenyl)pyrimido[4,5-b]quinoline-2,4(3H,10H)-dione 8-chloro-10-(3,4-dimethylphenyl)…

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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) 3.98 -1.42 -16.78 1 5 0 67 351.793 1 ↓

    Analogs

    31816009
    31816009

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2-diethylaminoethyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]-1,2,4-oxadiazole-5-carboxa N-(2-diethylaminoethyl)-3-[(2-ox…

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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) 1.33 3.26 -50.87 3 9 1 111 388.448 9 ↓
    Hi High (pH 8-9.5) 1.51 -1.53 -14.3 2 9 0 113 387.44 9 ↓
    Hi High (pH 8-9.5) 1.33 1.17 -14.68 2 9 0 110 387.44 9 ↓

    Analogs

    36353971
    36353971
    36353973
    36353973

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-3-[2-(2-methoxyphenyl)ethyl]-1'-methyl-spiro[1H-quinazoline-2,3'-indoline]-2',4-dione (2S)-3-[2-(2-methoxyphenyl)ethyl…

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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) 3.92 8.33 -29.49 2 6 1 67 414.485 4 ↓
    Ref Reference (pH 7) 3.27 9.69 -14.91 1 6 0 62 413.477 4 ↓

    Analogs

    36353971
    36353971
    36353973
    36353973

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-3-[2-(2-methoxyphenyl)ethyl]-1'-methyl-spiro[1H-quinazoline-2,3'-indoline]-2',4-dione (2R)-3-[2-(2-methoxyphenyl)ethyl…

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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) 3.92 9.17 -28.45 2 6 1 67 414.485 4 ↓
    Ref Reference (pH 7) 3.27 9.8 -16.39 1 6 0 62 413.477 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5-fluoro-2-pyrrol-1-yl-phenyl)-[4-(2-pyridyl)piperazin-1-yl]methanone (5-fluoro-2-pyrrol-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) 2.15 10.2 -39.98 1 5 1 43 351.405 3 ↓
    Mid Mid (pH 6-8) 2.15 9.92 -12.25 0 5 0 41 350.397 3 ↓

    Analogs

    31815056
    31815056

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(1S)-1-methylpropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-isoindoline-5-carboxamide 2-[(1S)-1-methylpropyl]-N-(5-met…

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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) 2.06 6.84 -23.64 1 7 0 94 344.396 4 ↓
    Hi High (pH 8-9.5) 2.13 5.94 -44.09 0 7 -1 100 343.388 4 ↓

    Analogs

    31815059
    31815059

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(1R)-1-methylpropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-isoindoline-5-carboxamide 2-[(1R)-1-methylpropyl]-N-(5-met…

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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) 2.06 6.85 -23.64 1 7 0 94 344.396 4 ↓
    Hi High (pH 8-9.5) 2.13 5.94 -44.09 0 7 -1 100 343.388 4 ↓

    Analogs

    31820454
    31820454

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4S)-4-(4-bromophenyl)-3-methyl-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6- (4S)-4-(4-bromophenyl)-3-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) 2.94 2.41 -55.84 1 7 -1 99 399.228 2 ↓
    Ref Reference (pH 7) 2.75 5.1 -53.04 1 7 -1 96 399.228 2 ↓
    Lo Low (pH 4.5-6) 2.48 4.28 -14.53 2 7 0 96 400.236 2 ↓

    Analogs

    31820450
    31820450

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4R)-4-(4-bromophenyl)-3-methyl-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6- (4R)-4-(4-bromophenyl)-3-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) 2.94 2.16 -50.92 1 7 -1 99 399.228 2 ↓
    Ref Reference (pH 7) 2.75 4.91 -46.27 1 7 -1 96 399.228 2 ↓
    Lo Low (pH 4.5-6) 2.48 4.04 -11.75 2 7 0 96 400.236 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl 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) 2.13 4.54 -36.85 0 5 -1 66 256.694 4 ↓
    Mid Mid (pH 6-8) 2.13 5.06 -7.41 1 5 0 68 257.702 4 ↓

    Analogs

    32106372
    32106372

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(5-benzyloxy-1H-indol-3-yl)-2-[4-(2-thienylmethyl)piperazin-1-yl]acetic (2R)-2-(5-benzyloxy-1H-indol-3-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) 4.14 11.5 -46.94 2 6 0 73 461.587 8 ↓

    Analogs

    32106375
    32106375

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(5-benzyloxy-1H-indol-3-yl)-2-[4-(2-thienylmethyl)piperazin-1-yl]acetic (2S)-2-(5-benzyloxy-1H-indol-3-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) 4.14 11.64 -48.3 2 6 0 73 461.587 8 ↓

    Analogs

    36353792
    36353792

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(1R)-2-hydroxy-2-oxo-1-pyrrolidin-1-yl-ethyl]-1-methyl-indole-5-carboxylic 3-[(1R)-2-hydroxy-2-oxo-1-pyrrol…

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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) 1.68 10.46 -95.95 1 6 -1 90 301.322 4 ↓

    Analogs

    36353793
    36353793

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(1S)-2-hydroxy-2-oxo-1-pyrrolidin-1-yl-ethyl]-1-methyl-indole-5-carboxylic 3-[(1S)-2-hydroxy-2-oxo-1-pyrrol…

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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) 1.68 10.45 -93.13 1 6 -1 90 301.322 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-(5-bromo-2-thienyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile 6-(5-bromo-2-thienyl)-2-oxo-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) 2.68 5.13 -16.34 1 3 0 57 281.134 1 ↓
    Hi High (pH 8-9.5) 3.13 4.06 -39.75 0 3 -1 60 280.126 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-hydroxy-2-oxo-N-(4-oxo-2-propylquinazolin-3(4H)-yl)-1,2-dihydroquinoline-3-carboxamide 4-hydroxy-2-oxo-N-(4-oxo-2-propy…

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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 8.47 -62.22 2 8 -1 120 389.391 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3,5-dimethyl-7-oxo-furo[3,2-g]chromen-6-yl)-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)acetamide 2-(3,5-dimethyl-7-oxo-furo[3,2-g…

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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 9.74 -28.85 1 7 0 98 397.456 4 ↓
    Hi High (pH 8-9.5) 3.63 8.68 -56.61 0 7 -1 105 396.448 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-[1-(carboxymethyl)-6-chloro-indol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic (2S)-2-[1-(carboxymethyl)-6-chlo…

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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) 1.86 15.52 -61.68 1 9 -1 119 442.883 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[6-oxo-6-(3-oxopiperazin-1-yl)hexyl]-1H-quinazoline-2,4-dione 3-[6-oxo-6-(3-oxopiperazin-1-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) 1.07 4.67 -20.36 2 8 0 104 358.398 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(5-chloro-1H-indol-3-yl)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]acetic (2R)-2-(5-chloro-1H-indol-3-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) 4.23 9.71 -42.58 2 6 0 73 448.35 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(5-chloro-1H-indol-3-yl)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]acetic (2S)-2-(5-chloro-1H-indol-3-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) 4.23 9.84 -42.06 2 6 0 73 448.35 7 ↓

    Analogs

    12376930
    12376930

    Draw Identity 99% 90% 80% 70%

    Popular Name: (7R)-5'-chloro-2',5-dioxo-3-phenyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline]-2-carboxyli (7R)-5'-chloro-2',5-dioxo-3-phen…

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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) 4.08 5.7 -57.07 2 6 -1 102 423.857 2 ↓
    Ref Reference (pH 7) 3.89 8.31 -51.5 2 6 -1 98 423.857 2 ↓

    Analogs

    12376930
    12376930

    Draw Identity 99% 90% 80% 70%

    Popular Name: (7S)-5'-chloro-2',5-dioxo-3-phenyl-spiro[4,6-dihydrothieno[3,2-b]pyridine-7,3'-indoline]-2-carboxyli (7S)-5'-chloro-2',5-dioxo-3-phen…

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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) 4.08 5.69 -56.89 2 6 -1 102 423.857 2 ↓
    Ref Reference (pH 7) 3.89 8.3 -51.17 2 6 -1 98 423.857 2 ↓

    Analogs

    31772742
    31772742

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2-dimethylaminoethyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-benzenesulfonamide N-(2-dimethylaminoethyl)-3-[(3S)…

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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) -0.60 -0.61 -62.62 2 8 1 119 411.547 7 ↓
    Hi High (pH 8-9.5) -0.60 -3.14 -24.64 1 8 0 118 410.539 7 ↓

    Analogs

    31772745
    31772745

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2-dimethylaminoethyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-benzenesulfonamide N-(2-dimethylaminoethyl)-3-[(3R)…

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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) -0.60 -0.58 -59.66 2 8 1 119 411.547 7 ↓
    Hi High (pH 8-9.5) -0.60 -3.11 -26.51 1 8 0 118 410.539 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(3-bromo-4-methyl-5,7,9-triazabicyclo[4.3.0]nona-2,4,8,10-tetraen-8-yl)sulfanyl]-N-(4-dimethylami 2-[(3-bromo-4-methyl-5,7,9-triaz…

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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) 3.53 6.86 -43.43 1 6 -1 72 419.328 5 ↓

    Analogs

    36358268
    36358268

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[6-fluoro-3-[(1R)-2-hydroxy-2-oxo-1-thiomorpholino-ethyl]indol-1-yl]propanoic 3-[6-fluoro-3-[(1R)-2-hydroxy-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) 1.43 11.95 -65.83 1 6 -1 90 365.406 6 ↓
    Hi High (pH 8-9.5) 1.43 10.09 -95.67 0 6 -2 88 364.398 6 ↓

    Analogs

    36358269
    36358269

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[6-fluoro-3-[(1S)-2-hydroxy-2-oxo-1-thiomorpholino-ethyl]indol-1-yl]propanoic 3-[6-fluoro-3-[(1S)-2-hydroxy-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) 1.43 11.96 -62.78 1 6 -1 90 365.406 6 ↓
    Hi High (pH 8-9.5) 1.43 10.06 -92.64 0 6 -2 88 364.398 6 ↓

    Analogs

    36365208
    36365208

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-[1-(carboxymethyl)-5-methoxy-indol-3-yl]-2-[4-(2-cyanoethyl)piperazin-1-yl]acetic (2R)-2-[1-(carboxymethyl)-5-meth…

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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 9.61 -79.91 1 9 -1 126 399.427 8 ↓
    Mid Mid (pH 6-8) 0.02 7.58 -118.88 0 9 -2 125 398.419 8 ↓

    Analogs

    36365209
    36365209

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-[1-(carboxymethyl)-5-methoxy-indol-3-yl]-2-[4-(2-cyanoethyl)piperazin-1-yl]acetic (2S)-2-[1-(carboxymethyl)-5-meth…

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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 9.67 -67.85 1 9 -1 126 399.427 8 ↓
    Mid Mid (pH 6-8) 0.02 7.66 -109.62 0 9 -2 125 398.419 8 ↓

    Analogs

    5573477
    5573477
    5573481
    5573481
    634905
    634905

    Draw Identity 99% 90% 80% 70%

    Popular Name: tert-butyl tert-butyl

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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 -2.58 -12.3 3 6 0 79 364.467 6 ↓

    Analogs

    4888241
    4888241
    5573477
    5573477
    5573481
    5573481
    634905
    634905

    Draw Identity 99% 90% 80% 70%

    Popular Name: tert-butyl tert-butyl

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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 -2.55 -12.05 3 6 0 79 364.467 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[2-(1H-indol-3-yl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarboxamide N-[2-(1H-indol-3-yl)ethyl]-4-[(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) 3.66 9.24 -19.56 2 7 0 93 429.524 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-amino-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2-thiol 4-amino-5-(4-methoxyphenyl)thien…

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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 6.01 -20.62 3 4 0 64 289.385 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-benzo[1,3]dioxol-5-yl-2-[(3-bromo-4-methyl-5,7,9-triazabicyclo[4.3.0]nona-2,4,8,10-tetraen-8-yl)su 1-benzo[1,3]dioxol-5-yl-2-[(3-br…

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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) 3.66 6.73 -41.56 0 6 -1 75 405.253 4 ↓
    Hi High (pH 8-9.5) 3.66 7.19 -13.21 1 6 0 77 406.261 4 ↓
    Lo Low (pH 4.5-6) 3.66 7.42 -43.77 2 6 1 78 407.269 4 ↓

    Analogs

    31818941
    31818941

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4S)-3-methyl-1-(6-oxo-1H-pyridazin-3-yl)-4-(4-pyridyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (4S)-3-methyl-1-(6-oxo-1H-pyrida…

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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) 0.84 0.02 -56.76 1 8 -1 112 321.32 2 ↓
    Ref Reference (pH 7) 0.66 2.72 -53.87 1 8 -1 109 321.32 2 ↓
    Lo Low (pH 4.5-6) 0.84 0.48 -75.94 2 8 0 113 322.328 2 ↓

    Analogs

    31818939
    31818939

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4R)-3-methyl-1-(6-oxo-1H-pyridazin-3-yl)-4-(4-pyridyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (4R)-3-methyl-1-(6-oxo-1H-pyrida…

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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) 0.84 -0.21 -51.74 1 8 -1 112 321.32 2 ↓
    Ref Reference (pH 7) 0.66 2.52 -46.92 1 8 -1 109 321.32 2 ↓
    Lo Low (pH 4.5-6) 0.84 0.24 -81.97 2 8 0 113 322.328 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-indole-4-carboxamide N-[5-(methoxymethyl)-1,3,4-thiad…

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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) 1.47 5.71 -20.78 1 6 0 69 302.359 4 ↓
    Hi High (pH 8-9.5) 1.54 4.46 -58.83 0 6 -1 75 301.351 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[1-(3-chlorobenzyl)-1,2,4-triazol-3-yl]-1-(difluoromethyl)-3,5-dimethyl-pyrazole-4-sulfonamide N-[1-(3-chlorobenzyl)-1,2,4-tria…

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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) 2.17 -0.9 -16.12 1 8 0 94 416.841 6 ↓
    Hi High (pH 8-9.5) 2.17 -0.34 -48.19 0 8 -1 96 415.833 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[1-(4-chlorobenzyl)-1,2,4-triazol-3-yl]-1-(difluoromethyl)-3,5-dimethyl-pyrazole-4-sulfonamide N-[1-(4-chlorobenzyl)-1,2,4-tria…

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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) 2.20 -0.84 -17.34 1 8 0 94 416.841 6 ↓
    Hi High (pH 8-9.5) 2.20 -0.28 -49.13 0 8 -1 96 415.833 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(1-ethyl-3-methyl-pyrazol-4-yl)sulfonyl-piperazine 1-[(3,5-dimethyl-1H-pyrazol-4-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) -0.22 -8.96 -19.69 1 10 0 121 416.529 5 ↓

    Analogs

    20159016
    20159016

    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) 3.28 5.77 -16 2 6 0 84 418.169 5 ↓

    Analogs

    4502598
    4502598

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-(difluoromethoxy)phenyl]-5-(4-iodo-1-methyl-pyrazol-3-yl)-1,3,4-oxadiazole 2-[4-(difluoromethoxy)phenyl]-5-…

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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) 3.68 2.79 -13.13 0 6 0 66 418.141 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(3,5-dimethylphenyl)-3-iodo-4-methoxy-benzenesulfonamide N-(3,5-dimethylphenyl)-3-iodo-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) 4.60 -3.54 -9.82 1 4 0 55 417.268 4 ↓

    Parameters Provided:

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