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

    Analogs

    2386355
    2386355
    33823032
    33823032
    33823033
    33823033

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ethyl 3-(3-(trifluoromethyl)phenyl)acrylate Ethyl 3-(3-(trifluoromethyl)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) 3.77 8.33 -6.9 0 2 0 26 244.212 5 ↓

    Analogs

    44224859
    44224859

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(trifluoromethyl)benzoic acid 4-(trifluoromethyl)benzoic acid

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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) 2.74 5.12 -43.37 0 2 -1 40 189.112 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,6,8-Trichloroquinolin-4-ol 3,6,8-Trichloroquinolin-4-ol

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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) 4.04 4.53 -32.38 0 2 -1 36 247.488 0 ↓
    Mid Mid (pH 6-8) 2.74 4.9 -18.74 1 2 0 33 248.496 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-TRICHLOROMETHYLBENZONITRILE 3-TRICHLOROMETHYLBENZONITRILE

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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) 3.49 7.14 -5.1 0 1 0 24 220.486 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,4,5,7-TETRAMETHYLQUINOLINE 2,4,5,7-TETRAMETHYLQUINOLINE

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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) 3.86 7.63 -25.88 1 1 1 14 186.278 0 ↓
    Mid Mid (pH 6-8) 3.86 7.25 -7.56 0 1 0 13 185.27 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,4,6,7-TETRAMETHYLQUINOLINE 2,4,6,7-TETRAMETHYLQUINOLINE

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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) 3.86 7.73 -25.88 1 1 1 14 186.278 0 ↓
    Mid Mid (pH 6-8) 3.86 7.35 -7.26 0 1 0 13 185.27 0 ↓

    Analogs

    39280938
    39280938
    39280940
    39280940

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,4,7,8-TETRAMETHYLQUINOLINE 2,4,7,8-TETRAMETHYLQUINOLINE

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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) 3.86 7.9 -25 1 1 1 14 186.278 0 ↓
    Mid Mid (pH 6-8) 3.86 7.63 -6.85 0 1 0 13 185.27 0 ↓

    Analogs

    37025659
    37025659

    Draw Identity 99% 90% 80% 70%

    Popular Name: tetrahydro-4H-pyran-4-one tetrahydro-4H-pyran-4-one

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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) -0.13 1.54 -5.05 0 2 0 26 100.117 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Hydroxythieno[3,2-c]pyridine 4-Hydroxythieno[3,2-c]pyridine

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.26 2.78 -13.63 1 2 0 33 151.19 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-morpholinopyridin-1-ium-1-carboxylic 4-morpholinopyridin-1-ium-1-carb…

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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) -4.85 2.31 -26.36 0 5 0 56 208.217 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-NAPHTHYL-3-METHYL-1-BUTYN-3-OL 1-NAPHTHYL-3-METHYL-1-BUTYN-3-OL

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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) 3.47 6.84 -7.77 1 1 0 20 210.276 0 ↓

    Analogs

    2386358
    2386358

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-Methyl-5-trifluoromethylbenzimidazole 1-Methyl-5-trifluoromethylbenzim…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.37 6.82 -8.98 0 2 0 18 200.163 1 ↓
    Lo Low (pH 4.5-6) 2.37 7.27 -38.33 1 2 1 19 201.171 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: METHYL 4-TRIFLUOROMETHYLCINNAMATE METHYL 4-TRIFLUOROMETHYLCINNAMATE

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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 7.4 -6.44 0 2 0 26 230.185 4 ↓

    Analogs

    34085256
    34085256
    34085258
    34085258
    39050057
    39050057
    39050633
    39050633

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-Methyl-2-(4-pyridyl)propionitrile 2-Methyl-2-(4-pyridyl)propionitrile

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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) 1.58 4.72 -7.62 0 2 0 37 146.193 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-Hydroxy-4-methylpyridine 2-Hydroxy-4-methylpyridine

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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) 0.76 2.05 -12.44 1 2 0 33 109.128 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl 3-(4-formylphenyl)acrylate methyl 3-(4-formylphenyl)acrylate

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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) 2.32 6.13 -10.12 0 3 0 43 190.198 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Methyl (z)-n-(4-bromophenylvinyl)carbamate Methyl (z)-n-(4-bromophenylvinyl…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.77 5.58 -6.04 1 3 0 38 256.099 3 ↓

    Analogs

    39245780
    39245780

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-Hydroxy-5-methylpyridine 2-Hydroxy-5-methylpyridine

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.82 2.03 -11.27 1 2 0 33 109.128 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-METHOXY-5-TRIFLUOROMETHYLPHENYLISOCYANATE 2-METHOXY-5-TRIFLUOROMETHYLPHENY…

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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 2.92 -5.14 0 3 0 39 217.146 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-MERCAPTO-1-PROPYLTETRAZOLE 5-MERCAPTO-1-PROPYLTETRAZOLE

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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) 0.91 2.73 -34.38 0 4 -1 44 143.195 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1H-INDAZOLE-3-CARBOXYLIC ACID METHYL ESTER 1H-INDAZOLE-3-CARBOXYLIC ACID 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) 1.70 3.84 -8.8 1 4 0 55 176.175 2 ↓
    Ref Reference (pH 7) 1.70 3.81 -7.42 1 4 0 55 176.175 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[[(3-hydroxy-2-naphthyl)carbonyl]amino]benzoic acid 4-[[(3-hydroxy-2-naphthyl)carbon…

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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) 4.39 6.93 -58.44 2 5 -1 89 306.297 3 ↓
    Hi High (pH 8-9.5) 4.39 7.84 -118.53 1 5 -2 92 305.289 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-hydroxy-5-methylthiophene-2-carboxamidine N-hydroxy-5-methylthiophene-2-ca…

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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) 0.37 1.09 -6.22 3 3 0 59 156.21 1 ↓
    Hi High (pH 8-9.5) 0.50 2.08 -16.12 3 3 0 61 156.21 2 ↓
    Hi High (pH 8-9.5) 0.37 1.17 -5.77 3 3 0 59 156.21 1 ↓

    Analogs

    19093817
    19093817
    19721948
    19721948
    39121352
    39121352
    121079
    121079

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-hydroxy-8-methylquinoline-3-carboxylic acid 4-hydroxy-8-methylquinoline-3-ca…

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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) 0.61 6.58 -67.85 1 4 -1 73 202.189 1 ↓
    Lo Low (pH 4.5-6) 0.61 4.06 -35.28 2 4 0 76 203.197 1 ↓
    Lo Low (pH 4.5-6) 1.91 4.71 -37.53 2 4 0 74 203.197 1 ↓

    Analogs

    39121352
    39121352
    12410092
    12410092

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-hydroxy-6-methylquinoline-3-carboxylic acid 4-hydroxy-6-methylquinoline-3-ca…

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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) 0.63 6.47 -69.19 1 4 -1 73 202.189 1 ↓
    Lo Low (pH 4.5-6) 1.93 4.62 -39.3 2 4 0 74 203.197 1 ↓
    Lo Low (pH 4.5-6) 0.63 3.98 -37.65 2 4 0 76 203.197 1 ↓

    Analogs

    42689596
    42689596

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1H-Indazol-3-yl)methanol (1H-Indazol-3-yl)methanol

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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) 1.20 0.39 -10.76 2 3 0 49 148.165 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-oxo-1,4-dihydrobenzo[h]quinoline-3-carboxylic acid 4-oxo-1,4-dihydrobenzo[h]quinoli…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.37 8.15 -67.49 1 4 -1 73 238.222 1 ↓
    Lo Low (pH 4.5-6) 1.37 5.68 -34.43 2 4 0 76 239.23 1 ↓
    Lo Low (pH 4.5-6) 2.67 6.32 -36.62 2 4 0 74 239.23 1 ↓

    Analogs

    4429090
    4429090
    5161805
    5161805
    8579890
    8579890
    12360044
    12360044
    15924560
    15924560

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Hydroxybenzo[h]quinoline 4-Hydroxybenzo[h]quinoline

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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) 1.81 5.67 -29.5 1 2 0 33 195.221 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-HYDRAZINOTHIENO[3,2-C]PYRIDINE 4-HYDRAZINOTHIENO[3,2-C]PYRIDINE

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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) 1.18 2.8 -8.12 3 3 0 51 165.221 1 ↓
    Mid Mid (pH 6-8) 1.18 3.28 -30.57 4 3 1 52 166.229 1 ↓

    Analogs

    34540483
    34540483

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-ETHYL-2-HYDROXYQUINOLINE 3-ETHYL-2-HYDROXYQUINOLINE

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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) 2.00 4.04 -13.79 1 2 0 33 173.215 1 ↓

    Analogs

    4276939
    4276939

    Draw Identity 99% 90% 80% 70%

    Popular Name: N,N'-Di-n-propylthiourea N,N'-Di-n-propylthiourea

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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) 2.05 4.04 -14.54 2 2 0 24 160.286 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,N-DIPHENYLACETAMIDE 2,N-DIPHENYLACETAMIDE

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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 7.14 -11.57 1 2 0 29 211.264 3 ↓

    Analogs

    4307088
    4307088

    Draw Identity 99% 90% 80% 70%

    Popular Name: S-[2-(DiMethylaMino)ethyl]isothiourea Dihydrochloride S-[2-(DiMethylaMino)ethyl]isothi…

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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 2 -92.72 5 3 2 56 149.263 4 ↓
    Hi High (pH 8-9.5) -0.06 -0.54 -31.62 4 3 1 55 148.255 4 ↓
    Hi High (pH 8-9.5) -0.06 -0.51 -4.48 3 3 0 53 147.247 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,7-DiMethoxy-1,4,5,8-tetrahydronaphthalene 2,7-DiMethoxy-1,4,5,8-tetrahydro…

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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) 0.54 5.69 -4.01 0 2 0 18 192.258 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,7-Dihydroxyquinoline 2,7-Dihydroxyquinoline

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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) 0.66 -0.33 -17.63 2 3 0 53 161.16 0 ↓
    Hi High (pH 8-9.5) 1.37 0.45 -44.04 1 3 -1 56 160.152 0 ↓

    Analogs

    32236758
    32236758

    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) 0.66 1.35 -55.51 1 6 -1 102 205.149 1 ↓

    Analogs

    14378721
    14378721
    22213770
    22213770
    22840864
    22840864
    25898566
    25898566
    35650279
    35650279

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    Popular Name: 2,4-Dihydroxy-6-methoxyquinoline 2,4-Dihydroxy-6-methoxyquinoline

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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) 0.76 2.11 -9.96 1 4 0 55 191.186 1 ↓
    Hi High (pH 8-9.5) 0.81 0.92 -47.93 1 4 -1 65 190.178 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Furo[3,2-c]pyridin-4(5H)-one Furo[3,2-c]pyridin-4(5H)-one

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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 1.77 -14.99 1 3 0 46 135.122 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N,n-diethyl-4-(4-nitrophenylazo)aniline N,n-diethyl-4-(4-nitrophenylazo)…

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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) 4.94 9.79 -7.62 0 6 0 74 298.346 6 ↓

    Analogs

    16678516
    16678516
    5318299
    5318299
    4806350
    4806350

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    Popular Name: 4-(4-N,n-diethylaminophenylazo)aniline 4-(4-N,n-diethylaminophenylazo)a…

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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) 4.06 6.96 -9.96 2 4 0 54 268.364 5 ↓

    Analogs

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    Popular Name: 4,8-DICHLORO-2-TRICHLOROMETHYLQUINOLINE 4,8-DICHLORO-2-TRICHLOROMETHYLQU…

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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) 5.76 8.42 -4.64 0 1 0 13 315.414 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4,6-DICHLORO-2-TRICHLOROMETHYL-QUINOLINE 4,6-DICHLORO-2-TRICHLOROMETHYL-Q…

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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) 5.78 8.2 -2.32 0 1 0 13 315.414 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,6-Dichloroquinolin-4-ol 3,6-Dichloroquinolin-4-ol

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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 4.33 -28.84 1 2 0 33 214.051 0 ↓
    Hi High (pH 8-9.5) 3.43 3.92 -35.97 0 2 -1 36 213.043 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,8-Dichloroquinolin-4-ol 3,8-Dichloroquinolin-4-ol

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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) 2.11 4.39 -19.27 1 2 0 33 214.051 0 ↓
    Mid Mid (pH 6-8) 3.41 4.01 -36.43 0 2 -1 36 213.043 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,4-Dichloro-8-methoxyquinoline 2,4-Dichloro-8-methoxyquinoline

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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 5.11 -6.87 0 2 0 22 228.078 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-HYDROXY-6,8-DICHLOROQUINOLINE 4-HYDROXY-6,8-DICHLOROQUINOLINE

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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) 1.91 4.38 -20.57 1 2 0 33 214.051 0 ↓
    Hi High (pH 8-9.5) 3.21 4 -35.71 0 2 -1 36 213.043 0 ↓

    Analogs

    34559432
    34559432
    36883192
    36883192

    Draw Identity 99% 90% 80% 70%

    Popular Name: n / a n / a

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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) 4.12 6.85 -4.78 0 1 0 9 314.404 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,3-dimethyl-2,4-dioxaspiro[5.5]undecan-9-one 3,3-dimethyl-2,4-dioxaspiro[5.5]…

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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) 1.12 4.38 -6.66 0 3 0 36 198.262 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8S,9R,10R,13R,14R,17R)-17-[(1S)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dod (8S,9R,10R,13R,14R,17R)-17-[(1S)…

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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) 7.44 14.81 -5.21 0 1 0 17 384.648 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8S,9R,10R,13R,14R,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dod (8S,9R,10R,13R,14R,17R)-17-[(1R)…

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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) 7.43 14.95 -3.83 0 1 0 17 384.648 5 ↓
    Ref Reference (pH 7) 7.43 14.83 -5.21 0 1 0 17 384.648 5 ↓

    Parameters Provided:

    page.format = basic
page.num = 1
catalog.name = ubichem
filter.purchasability = purchasable

    Structural Results Found: (before additional filtering)

    SQL Query Was

    SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.short_name LIKE 'ubichem' AND ci.sub_id_fk IN (SELECT ci.sub_id_fk AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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    //zinc12.docking.org/results/combination?catalog.name=ubichem&filter.purchasability=purchasable

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