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    UCSF

    6411 (Public by bohac) Default Purchasability Report

    ZINC Item Suppliers, Protomers, & Similar Substances

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(3-ethynylphenyl)amino-4-oxo-butanoic 4-(3-ethynylphenyl)amino-4-oxo-b…

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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 5.17 -51.74 1 4 -1 69 216.216 4 ↓

    Analogs

    3958056
    3958056

    Draw Identity 99% 90% 80% 70%

    Popular Name: 8-ethynyl-1,3-dimethylpyrimido[4,5-b]quinoline-2,4(1H,3H)-dione 8-ethynyl-1,3-dimethylpyrimido[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) 0.83 1.72 -9.1 0 5 0 56 265.272 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: {[(3-eth-1-ynylanilino)(imino)methyl]amino}methanimidamide hydrochloride,80<90% {[(3-eth-1-ynylanilino)(imino)me…

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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) 0.06 6.47 -104.74 8 5 2 101 203.249 4 ↓

    Analogs

    1261422
    1261422
    4166286
    4166286

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4R)-2-amino-2',5-diketo-1'-propargyl-spiro[7,8-dihydro-6H-chromene-4,3'-indoline]-3-carbonitrile (4R)-2-amino-2',5-diketo-1'-prop…

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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) 1.42 1.66 -24.15 2 6 0 96 345.358 1 ↓

    Analogs

    1261422
    1261422
    4166286
    4166286

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4S)-2-amino-2',5-diketo-1'-propargyl-spiro[7,8-dihydro-6H-chromene-4,3'-indoline]-3-carbonitrile (4S)-2-amino-2',5-diketo-1'-prop…

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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) 1.42 1.64 -23.8 2 6 0 96 345.358 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[3,5-di(trifluoromethyl)phenyl]-2-prop-2-ynyl-2H-1,2,3,4-tetraazole 5-[3,5-di(trifluoromethyl)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) 3.31 7.13 -7.07 0 4 0 43 320.196 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2-chlorobenzoyl)-N'-(1-eth-1-ynylcyclohexyl)urea N-(2-chlorobenzoyl)-N'-(1-eth-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) 3.55 -0.41 -20.97 2 4 0 58 304.777 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(3-chloro-4-fluorobenzoyl)-N'-(1-eth-1-ynylcyclohexyl)urea N-(3-chloro-4-fluorobenzoyl)-N'-…

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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) 3.69 0.34 -20.25 2 4 0 58 322.767 2 ↓

    Analogs

    12403092
    12403092
    15635773
    15635773
    15635775
    15635775

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-ethynyl-1,3,5-trimethylpiperidin-4-ol 4-ethynyl-1,3,5-trimethylpiperid…

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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 3.58 -33.96 2 2 1 25 168.26 0 ↓

    Analogs

    12403092
    12403092
    15635773
    15635773
    15635775
    15635775

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-ethynyl-1,3,5-trimethylpiperidin-4-ol 4-ethynyl-1,3,5-trimethylpiperid…

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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 3.46 -34 2 2 1 25 168.26 0 ↓

    Analogs

    12403092
    12403092
    15635773
    15635773
    15635775
    15635775

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-ethynyl-1,3,5-trimethylpiperidin-4-ol 4-ethynyl-1,3,5-trimethylpiperid…

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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 3.5 -34.92 2 2 1 25 168.26 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1S)-1-ethyl-1-methyl-prop-2-ynyl]-2-[5-(p-tolyl)tetrazol-2-yl]acetamide N-[(1S)-1-ethyl-1-methyl-prop-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) 2.46 1.99 -17.79 1 6 0 72 297.362 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-1-ethyl-1-methyl-prop-2-ynyl]-2-[5-(p-tolyl)tetrazol-2-yl]acetamide N-[(1R)-1-ethyl-1-methyl-prop-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) 2.46 2.45 -14.5 1 6 0 72 297.362 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1S)-1-ethyl-1-methyl-prop-2-ynyl]-2-keto-6-nitro-chromene-3-carboxamide N-[(1S)-1-ethyl-1-methyl-prop-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) 2.54 3.53 -22.26 1 7 0 105 314.297 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-1-ethyl-1-methyl-prop-2-ynyl]-2-keto-6-nitro-chromene-3-carboxamide N-[(1R)-1-ethyl-1-methyl-prop-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) 2.54 3.97 -18.04 1 7 0 105 314.297 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N1-(1-eth-1-ynylcyclohexyl)-2,5-dichlorobenzene-1-sulfonamide N1-(1-eth-1-ynylcyclohexyl)-2,5-…

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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) 4.42 -2.92 -8.86 1 3 0 46 332.252 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1S)-1-ethyl-1-methyl-prop-2-ynyl]-2-keto-8-methoxy-chromene-3-carboxamide N-[(1S)-1-ethyl-1-methyl-prop-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) 2.62 3.24 -28.54 1 5 0 68 299.326 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-1-ethyl-1-methyl-prop-2-ynyl]-2-keto-8-methoxy-chromene-3-carboxamide N-[(1R)-1-ethyl-1-methyl-prop-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) 2.62 3.23 -28.58 1 5 0 68 299.326 4 ↓

    Analogs

    34455432
    34455432
    34455433
    34455433

    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) 3.13 4 -6.36 0 3 0 35 218.252 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1-eth-1-ynylcyclohexyl)-N'-(3,3,5-trimethylcyclohexyl)thiourea N-(1-eth-1-ynylcyclohexyl)-N'-(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) 4.99 -0.66 -9.92 2 2 0 24 306.519 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1-eth-1-ynylcyclohexyl)-N'-(3,3,5-trimethylcyclohexyl)thiourea N-(1-eth-1-ynylcyclohexyl)-N'-(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) 4.99 0.1 -9.37 2 2 0 24 306.519 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1-eth-1-ynylcyclohexyl)-N'-(3,3,5-trimethylcyclohexyl)thiourea N-(1-eth-1-ynylcyclohexyl)-N'-(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) 4.99 0.1 -9.36 2 2 0 24 306.519 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1-eth-1-ynylcyclohexyl)-N'-(3,3,5-trimethylcyclohexyl)thiourea N-(1-eth-1-ynylcyclohexyl)-N'-(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) 4.99 -0.66 -9.63 2 2 0 24 306.519 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S)-3-hydroxy-3-[2-keto-2-(2-pyridyl)ethyl]-1-propargyl-oxindole (3S)-3-hydroxy-3-[2-keto-2-(2-py…

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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) 0.98 0.81 -14.22 1 5 0 70 306.321 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3R)-3-hydroxy-3-[2-keto-2-(2-pyridyl)ethyl]-1-propargyl-oxindole (3R)-3-hydroxy-3-[2-keto-2-(2-py…

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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) 0.98 0.73 -13.79 1 5 0 70 306.321 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 8-allyl-N-[(1S)-1-ethyl-1-methyl-prop-2-ynyl]-2-keto-chromene-3-carboxamide 8-allyl-N-[(1S)-1-ethyl-1-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) 3.38 9.72 -10.44 1 4 0 59 309.365 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 8-allyl-N-[(1R)-1-ethyl-1-methyl-prop-2-ynyl]-2-keto-chromene-3-carboxamide 8-allyl-N-[(1R)-1-ethyl-1-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) 3.38 9.76 -10.39 1 4 0 59 309.365 5 ↓

    Analogs

    3441529
    3441529

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-chloro-N-[(1S)-1-ethyl-1-methyl-prop-2-ynyl]benzamide 4-chloro-N-[(1S)-1-ethyl-1-methy…

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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 1.46 -8.68 1 2 0 29 235.714 3 ↓

    Analogs

    3441529
    3441529

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-chloro-N-[(1R)-1-ethyl-1-methyl-prop-2-ynyl]benzamide 4-chloro-N-[(1R)-1-ethyl-1-methy…

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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 1.46 -8.68 1 2 0 29 235.714 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1S)-1-ethyl-1-methyl-prop-2-ynyl]-3-keto-benzo[f]chromene-2-carboxamide N-[(1S)-1-ethyl-1-methyl-prop-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) 3.77 3.15 -22.48 1 4 0 59 319.36 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-1-ethyl-1-methyl-prop-2-ynyl]-3-keto-benzo[f]chromene-2-carboxamide N-[(1R)-1-ethyl-1-methyl-prop-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) 3.77 3.15 -22.49 1 4 0 59 319.36 3 ↓

    Analogs

    6777807
    6777807

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-bromo-N-[(1S)-1-ethyl-1-methyl-prop-2-ynyl]-2-keto-chromene-3-carboxamide 6-bromo-N-[(1S)-1-ethyl-1-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) 3.39 2.64 -16.68 1 4 0 59 348.196 3 ↓

    Analogs

    6777807
    6777807

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-bromo-N-[(1R)-1-ethyl-1-methyl-prop-2-ynyl]-2-keto-chromene-3-carboxamide 6-bromo-N-[(1R)-1-ethyl-1-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) 3.39 2.25 -20.92 1 4 0 59 348.196 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1S)-1-ethyl-1-methyl-prop-2-ynyl]-3,4,5-trimethoxy-benzamide N-[(1S)-1-ethyl-1-methyl-prop-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) 2.23 2.81 -9.54 1 5 0 56 291.347 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-1-ethyl-1-methyl-prop-2-ynyl]-3,4,5-trimethoxy-benzamide N-[(1R)-1-ethyl-1-methyl-prop-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) 2.23 5.04 -12.3 1 5 0 57 291.347 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1S)-1-ethyl-1-methyl-prop-2-ynyl]-3,4-dimethoxy-benzamide N-[(1S)-1-ethyl-1-methyl-prop-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) 2.25 5.11 -12.79 1 4 0 48 261.321 5 ↓
    Lo Low (pH 4.5-6) 2.32 3.81 -33.7 2 4 1 53 262.329 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-1-ethyl-1-methyl-prop-2-ynyl]-3,4-dimethoxy-benzamide N-[(1R)-1-ethyl-1-methyl-prop-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) 2.25 5.11 -12.77 1 4 0 48 261.321 5 ↓
    Lo Low (pH 4.5-6) 2.32 3.81 -33.7 2 4 1 53 262.329 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,4-dichloro-N-[(1S)-1-ethyl-1-methyl-prop-2-ynyl]benzamide 3,4-dichloro-N-[(1S)-1-ethyl-1-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) 3.89 1.33 -9.94 1 2 0 29 270.159 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,4-dichloro-N-[(1R)-1-ethyl-1-methyl-prop-2-ynyl]benzamide 3,4-dichloro-N-[(1R)-1-ethyl-1-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) 3.89 1.79 -6.74 1 2 0 29 270.159 3 ↓

    Analogs

    34318190
    34318190

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1S)-1-ethyl-1-methyl-prop-2-ynyl]thiophene-2-carboxamide N-[(1S)-1-ethyl-1-methyl-prop-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) 2.50 0.63 -8.88 1 2 0 29 207.298 3 ↓

    Analogs

    34318190
    34318190

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-1-ethyl-1-methyl-prop-2-ynyl]thiophene-2-carboxamide N-[(1R)-1-ethyl-1-methyl-prop-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) 2.50 0.63 -8.88 1 2 0 29 207.298 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-chlorophenyl)-N-[(1S)-1-ethyl-1-methyl-prop-2-ynyl]acetamide 2-(4-chlorophenyl)-N-[(1S)-1-eth…

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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) 3.37 1.45 -10.15 1 2 0 29 249.741 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-chlorophenyl)-N-[(1R)-1-ethyl-1-methyl-prop-2-ynyl]acetamide 2-(4-chlorophenyl)-N-[(1R)-1-eth…

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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) 3.37 1.91 -7.54 1 2 0 29 249.741 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1S)-1-ethyl-1-methyl-prop-2-ynyl]-2-(4-nitrophenyl)acetamide N-[(1S)-1-ethyl-1-methyl-prop-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) 2.65 2.12 -14.71 1 5 0 74 260.293 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-1-ethyl-1-methyl-prop-2-ynyl]-2-(4-nitrophenyl)acetamide N-[(1R)-1-ethyl-1-methyl-prop-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) 2.65 2.12 -14.7 1 5 0 74 260.293 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1S)-1-ethyl-1-methyl-prop-2-ynyl]-3-phenyl-propionamide N-[(1S)-1-ethyl-1-methyl-prop-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) 3.21 1.68 -8.44 1 2 0 29 229.323 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-1-ethyl-1-methyl-prop-2-ynyl]-3-phenyl-propionamide N-[(1R)-1-ethyl-1-methyl-prop-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) 3.21 1.68 -8.44 1 2 0 29 229.323 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1S)-1-ethyl-1-methyl-prop-2-ynyl]-2-(2-thienyl)acetamide N-[(1S)-1-ethyl-1-methyl-prop-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) 2.59 1.12 -7.68 1 2 0 29 221.325 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-1-ethyl-1-methyl-prop-2-ynyl]-2-(2-thienyl)acetamide N-[(1R)-1-ethyl-1-methyl-prop-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) 2.59 0.72 -10.54 1 2 0 29 221.325 4 ↓

    Analogs

    31829981
    31829981

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(3-eth-1-ynylanilino)-4-oxobut-2-enoic acid 4-(3-eth-1-ynylanilino)-4-oxobut…

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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) 0.62 4.93 -51.46 1 4 -1 69 214.2 3 ↓
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