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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
    UCSF
    ZINC Item Suppliers, Protomers, & Similar Substances

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: profen profen

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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) 3.40 7.12 -49.97 1 4 -1 73 260.313 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(E)-[(2R,4R,6S)-2-[(1R)-2-[(3S)-2,6-dioxo-3-piperidyl]-1-hydroxy-ethyl]-4,6-dimethyl-cyclohexyliden [(E)-[(2R,4R,6S)-2-[(1R)-2-[(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) 0.38 0.19 -18.2 5 8 0 134 338.408 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(E)-[(2R,4S,6S)-2-[(1R)-2-[(3S)-2,6-dioxo-3-piperidyl]-1-hydroxy-ethyl]-4,6-dimethyl-cyclohexyliden [(E)-[(2R,4S,6S)-2-[(1R)-2-[(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) 0.38 -0.04 -18.33 5 8 0 134 338.408 4 ↓

    Analogs

    12410098
    12410098

    Draw Identity 99% 90% 80% 70%

    Popular Name: 9,9-dimethyl-1-oxa-2-azaspiro[4.5]dec-2-en-7-one oxime 9,9-dimethyl-1-oxa-2-azaspiro[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) 1.78 2.45 -11.23 1 4 0 54 196.25 0 ↓
    Ref Reference (pH 7) 1.78 2.44 -11.63 1 4 0 54 196.25 0 ↓

    Analogs

    11536009
    11536009

    Draw Identity 99% 90% 80% 70%

    Popular Name: hydroxyBLAHone hydroxyBLAHone

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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 1.78 -7.1 2 3 0 53 223.316 0 ↓

    Analogs

    11536008
    11536008

    Draw Identity 99% 90% 80% 70%

    Popular Name: hydroxyBLAHone hydroxyBLAHone

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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 2.25 -6.81 2 3 0 53 223.316 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[4-[[[(2S)-2-methylcyclohexylidene]amino]sulfamoyl]phenyl]acetamide N-[4-[[[(2S)-2-methylcyclohexyli…

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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) 2.29 3.87 -16.22 2 6 0 88 323.418 4 ↓
    Hi High (pH 8-9.5) 2.29 4.1 -54.89 1 6 -1 90 322.41 4 ↓
    Hi High (pH 8-9.5) 2.29 4.09 -56.79 1 6 -1 90 322.41 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3aS,5aS,6E,8R,9S,9aS,9bR)-2-tert-butyl-6-[(2S)-3-(2-furylmethoxy)-2-hydroxy-propoxy]imino-8,9-dihyd (3aS,5aS,6E,8R,9S,9aS,9bR)-2-ter…

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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 2.12 -18.85 3 10 0 142 478.542 8 ↓

    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) 6.26 15.55 -19.94 0 8 0 92 473.577 7 ↓

    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) 6.26 15.59 -18.32 0 8 0 92 473.577 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3E,5S,6S,8S,9R,10R,13S,14S,17S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,1 (3E,5S,6S,8S,9R,10R,13S,14S,17S)…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AT1A1-2-E Sodium/potassium-transporting ATPase Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 10000 0.27 Binding ≤ 10μM
    AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 10000 0.27 Binding ≤ 10μM
    AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 10000 0.27 Binding ≤ 10μM
    AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 10000 0.27 Binding ≤ 10μM
    AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 10000 0.27 Binding ≤ 10μM
    AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 10000 0.27 Binding ≤ 10μM
    AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 10000 0.27 Binding ≤ 10μM
    ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 10000 0.27 Binding ≤ 10μM

    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) 2.04 2.26 -43.42 5 5 1 90 365.538 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3E,5S,6S,8S,9S,10R,13S,14S,17S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,1 (3E,5S,6S,8S,9S,10R,13S,14S,17S)…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AT1A1-2-E Sodium/potassium-transporting ATPase Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 10000 0.27 Binding ≤ 10μM
    AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 10000 0.27 Binding ≤ 10μM
    AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 10000 0.27 Binding ≤ 10μM
    AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 10000 0.27 Binding ≤ 10μM
    AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 10000 0.27 Binding ≤ 10μM
    AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 10000 0.27 Binding ≤ 10μM
    AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 10000 0.27 Binding ≤ 10μM
    ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 10000 0.27 Binding ≤ 10μM

    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) 2.04 2.17 -43.45 5 5 1 90 365.538 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3E,5S,6S,8R,9R,10R,13S,14S,17S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,1 (3E,5S,6S,8R,9R,10R,13S,14S,17S)…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AT1A1-2-E Sodium/potassium-transporting ATPase Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 10000 0.27 Binding ≤ 10μM
    AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 10000 0.27 Binding ≤ 10μM
    AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 10000 0.27 Binding ≤ 10μM
    AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 10000 0.27 Binding ≤ 10μM
    AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 10000 0.27 Binding ≤ 10μM
    AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 10000 0.27 Binding ≤ 10μM
    AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 10000 0.27 Binding ≤ 10μM
    ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 10000 0.27 Binding ≤ 10μM

    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) 2.04 2.34 -43.1 5 5 1 90 365.538 3 ↓

    Analogs

    19865172
    19865172
    36372548
    36372548
    36372549
    36372549

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4aS,5aR,9aS)-2,3,4,4a,5a,6,7,8,9,9a-decahydro-1H-phenothiazine (4aS,5aR,9aS)-2,3,4,4a,5a,6,7,8,…

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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) 3.42 6.48 -2.8 0 1 0 12 209.358 0 ↓

    Analogs

    36372548
    36372548
    36372549
    36372549
    19865169
    19865169

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4aS,5aR,9aR)-2,3,4,4a,5a,6,7,8,9,9a-decahydro-1H-phenothiazine (4aS,5aR,9aR)-2,3,4,4a,5a,6,7,8,…

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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) 3.42 6.59 -3.21 0 1 0 12 209.358 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-fluoro-N-[1,4,5,6,7,8-hexahydrospiro(2H-3,1-benzothiazine-4,1'-cyclohexane)-2-ylidene]benzamide 4-fluoro-N-[1,4,5,6,7,8-hexahydr…

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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) 5.50 9.1 -37.35 1 3 1 43 359.49 1 ↓
    Hi High (pH 8-9.5) 5.71 9.05 -8.22 1 3 0 41 358.482 1 ↓
    Mid Mid (pH 6-8) 5.55 10.03 -8.51 1 3 0 41 358.482 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2Z)-N-[(3R)-3-methylcyclohexen-1-yl]-4-(4-phenylphenyl)-2-(p-tolylimino)thiazol-3-amine (2Z)-N-[(3R)-3-methylcyclohexen-…

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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) 5.31 18.6 -23.52 1 3 1 28 452.647 5 ↓

    Analogs

    36143485
    36143485
    33922129
    33922129

    Draw Identity 99% 90% 80% 70%

    Popular Name: diethyl diethyl

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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) 6.31 10.68 -24.94 2 12 0 162 527.53 10 ↓

    Analogs

    33922129
    33922129

    Draw Identity 99% 90% 80% 70%

    Popular Name: diethyl diethyl

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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) 6.31 10.37 -17.43 2 12 0 162 527.53 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(N'-cyclohexylidenehydrazino)-4H-1,2,4-triazol-3-yl]sulfanyl]ac N-(1,3-benzodioxol-5-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) 2.71 7.88 -16.66 3 9 0 114 402.48 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[[5-(N'-cyclohexylidenehydrazino)-4H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6 2-[[5-(N'-cyclohexylidenehydrazi…

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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) 2.63 8.27 -17.7 3 9 0 114 402.48 6 ↓

    Analogs

    3225219
    3225219
    12578684
    12578684
    12578692
    12578692
    12578698
    12578698
    12578708
    12578708

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[[(2R)-2-methylcyclohexylidene]amino]-3-[(N'E)-N'-[(2R)-2-methylcyclohexylidene]hydrazino]benzamid N-[[(2R)-2-methylcyclohexylidene…

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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) 6.64 10.92 -13.42 2 5 0 66 354.498 4 ↓

    Analogs

    3225219
    3225219
    12578684
    12578684
    12578692
    12578692
    12578698
    12578698
    12578708
    12578708

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[[(2R)-2-methylcyclohexylidene]amino]-3-[(N'E)-N'-[(2S)-2-methylcyclohexylidene]hydrazino]benzamid N-[[(2R)-2-methylcyclohexylidene…

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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) 6.64 10.92 -13.45 2 5 0 66 354.498 4 ↓

    Analogs

    3225219
    3225219
    12578684
    12578684
    12578692
    12578692
    12578698
    12578698
    12578708
    12578708

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[[(2S)-2-methylcyclohexylidene]amino]-3-[(N'E)-N'-[(2S)-2-methylcyclohexylidene]hydrazino]benzamid N-[[(2S)-2-methylcyclohexylidene…

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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) 6.64 10.94 -13.44 2 5 0 66 354.498 4 ↓

    Analogs

    39702236
    39702236
    6269351
    6269351

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-chloro-2-methyl-phenoxy)-N-[[(3R)-3-methylcyclohexylidene]amino]acetamide 2-(4-chloro-2-methyl-phenoxy)-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) 3.99 8.87 -15.67 1 4 0 51 308.809 4 ↓

    Analogs

    39702236
    39702236
    6269351
    6269351

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-chloro-2-methyl-phenoxy)-N-[[(3S)-3-methylcyclohexylidene]amino]acetamide 2-(4-chloro-2-methyl-phenoxy)-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) 3.99 8.87 -15.84 1 4 0 51 308.809 4 ↓

    Analogs

    12402552
    12402552
    12402553
    12402553
    12402554
    12402554
    12877346
    12877346
    13146629
    13146629

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5S,8R,9S,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydr (5S,8R,9S,10R,13R,14R,17S)-17-hy…

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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) 3.88 4.74 -6.24 2 3 0 53 305.462 0 ↓

    Analogs

    12402553
    12402553
    12402554
    12402554
    12877346
    12877346
    13146629
    13146629
    13146631
    13146631

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5S,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydr (5S,8R,9S,10S,13R,14R,17S)-17-hy…

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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) 3.88 4.9 -5.3 2 3 0 53 305.462 0 ↓

    Analogs

    12402554
    12402554
    12877346
    12877346
    13146629
    13146629
    13146631
    13146631
    4082983
    4082983

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5R,8R,9S,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydr (5R,8R,9S,10R,13R,14R,17S)-17-hy…

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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) 3.88 4.91 -6.27 2 3 0 53 305.462 0 ↓

    Analogs

    12877346
    12877346
    13146629
    13146629
    13146631
    13146631
    4082983
    4082983
    12402551
    12402551

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5R,8R,9S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydr (5R,8R,9S,10S,13R,14R,17S)-17-hy…

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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) 3.88 4.71 -5.25 2 3 0 53 305.462 0 ↓

    Analogs

    5276175
    5276175

    Draw Identity 99% 90% 80% 70%

    Popular Name: N'-(3-methylcyclohexylidene)-2-phenoxyacetohydrazide N'-(3-methylcyclohexylidene)-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) 2.94 0.3 -15.16 1 4 0 51 260.337 4 ↓

    Analogs

    12403626
    12403626
    13138918
    13138918
    13138919
    13138919
    5783902
    5783902

    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) 2.93 0.99 -12.44 1 6 0 87 275.308 3 ↓

    Analogs

    13138918
    13138918
    13138919
    13138919
    5783902
    5783902

    Draw Identity 99% 90% 80% 70%


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    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) 2.93 0.96 -12.6 1 6 0 87 275.308 3 ↓

    Analogs

    12403676
    12403676
    4957644
    4957644

    Draw Identity 99% 90% 80% 70%

    Popular Name: N'-(3-methylcyclohexylidene)-2-nitrobenzohydrazide N'-(3-methylcyclohexylidene)-2-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) 2.88 1.43 -22.65 1 6 0 87 275.308 3 ↓

    Analogs

    4957644
    4957644

    Draw Identity 99% 90% 80% 70%

    Popular Name: N'-(3-methylcyclohexylidene)-2-nitrobenzohydrazide N'-(3-methylcyclohexylidene)-2-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) 2.88 0.82 -21.75 1 6 0 87 275.308 3 ↓

    Analogs

    12403867
    12403867
    4599341
    4599341

    Draw Identity 99% 90% 80% 70%


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    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) 5.08 1.8 -8.26 1 5 0 70 247.298 3 ↓

    Analogs

    4599341
    4599341

    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) 5.08 1.77 -8.11 1 5 0 70 247.298 3 ↓

    Analogs

    20569732
    20569732
    46115
    46115

    Draw Identity 99% 90% 80% 70%


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    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) 4.44 0.75 -12.04 1 3 0 41 320.436 4 ↓

    Analogs

    12403982
    12403982

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    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 -1.96 -11.68 2 5 0 71 315.417 6 ↓

    Analogs

    12403981
    12403981

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    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 -1.99 -11.84 2 5 0 71 315.417 6 ↓

    Analogs

    12403984
    12403984

    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) 3.42 -0.28 -12.69 2 5 0 71 329.444 5 ↓

    Analogs

    12403983
    12403983

    Draw Identity 99% 90% 80% 70%


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    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) 3.42 -0.29 -12.68 2 5 0 71 329.444 5 ↓

    Analogs

    12404026
    12404026
    8685034
    8685034

    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) 3.19 8.96 -9.46 2 3 0 36 261.394 4 ↓
    Hi High (pH 8-9.5) 3.86 8.55 -45.04 1 3 -1 37 260.386 3 ↓
    Hi High (pH 8-9.5) 3.86 8.88 -50.3 1 3 -1 37 260.386 3 ↓

    Analogs

    12404025
    12404025

    Draw Identity 99% 90% 80% 70%


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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) 3.19 8.95 -9.46 2 3 0 36 261.394 4 ↓
    Hi High (pH 8-9.5) 3.86 8.57 -45.12 1 3 -1 37 260.386 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2-adamantylideneamino)-7-chloro-quinolin-4-amine N-(2-adamantylideneamino)-7-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) 6.91 9.87 -6.13 1 3 0 37 325.843 2 ↓

    Analogs

    13013545
    13013545

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-chloro-5-[(N'E)-N'-[(2R)-2-phenylcyclohexylidene]hydrazino]benzoic 2-chloro-5-[(N'E)-N'-[(2R)-2-phe…

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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) 6.90 10.86 -50.75 1 4 -1 65 341.818 4 ↓

    Analogs

    13013543
    13013543

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-chloro-5-[(N'E)-N'-[(2S)-2-phenylcyclohexylidene]hydrazino]benzoic 2-chloro-5-[(N'E)-N'-[(2S)-2-phe…

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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) 6.90 10.87 -50.55 1 4 -1 65 341.818 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(4-bromo-3-nitro-pyrazol-1-yl)methyl]-N-[(4-phenylcyclohexylidene)amino]benzamide 3-[(4-bromo-3-nitro-pyrazol-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) 4.89 13.75 -28.66 1 8 0 105 496.365 6 ↓

    Analogs

    7890663
    7890663

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[N'-(4-propylcyclohexylidene)hydrazino]benzoic 4-[N'-(4-propylcyclohexylidene)h…

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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) 6.09 8.88 -53.62 1 4 -1 65 273.356 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-chloro-5-[N'-(4-propylcyclohexylidene)hydrazino]benzoic 2-chloro-5-[N'-(4-propylcyclohex…

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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) 6.35 9.28 -50.16 1 4 -1 65 307.801 5 ↓

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    Embed Link to Results

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