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    Analogs

    35313203
    35313203

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(3,5-dimethoxyphenyl)-2-(BLAHylthio)acetamide N-(3,5-dimethoxyphenyl)-2-(BLAHy…

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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) 4.49 8.45 -18.47 1 7 0 86 462.556 6 ↓
    Lo Low (pH 4.5-6) 4.49 8.72 -35.76 2 7 1 87 463.564 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,2-Dimethyl-5-(4,6-diaziridinyl-2-s-triazinylamino)-m-dioxane-5-methanol; 5-equatorial-((4,6-Bis(1-aziridinyl)-s-triazin-2-yl)amino)-2,2-dimethyl-m-dioxane-5-methanol; BRN 0577461; Dioxadet; LS-185035; NSC 275656; m-Dioxane-5-methanol, 5-equatorial-((4,6 2,2-Dimethyl-5-(4,6-diaziridinyl…

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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) 0.52 -12.18 -13.09 2 9 0 95 322.369 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(1,3,5-dithiazinan-5-yl)ethanol 2-(1,3,5-dithiazinan-5-yl)ethanol

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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) 0.58 -0.56 -5.62 1 2 0 23 165.283 2 ↓
    Lo Low (pH 4.5-6) 0.58 1.7 -33.95 2 2 1 25 166.291 2 ↓

    Analogs

    1672780
    1672780

    Draw Identity 99% 90% 80% 70%

    Popular Name: Dihydro-5-methyl-4H-1,3,5-dithiazine Dihydro-5-methyl-4H-1,3,5-dithia…

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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) 1.22 1.98 -3.14 0 1 0 3 135.257 0 ↓

    Analogs

    32192305
    32192305
    34625231
    34625231
    1709243
    1709243

    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) 4.15 5.32 -17.24 2 6 0 92 424.588 11 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-Chloro-N-(3,5-dimethoxy-phenyl)-acetamide 2-Chloro-N-(3,5-dimethoxy-phenyl…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.76 2.63 -12.94 1 4 0 48 229.663 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Bromobutyrophenone 4-Bromobutyrophenone

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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 0.93 -8.18 0 1 0 17 227.101 4 ↓

    Analogs

    4336897
    4336897

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[5-(4-hydroxy-6-oxo-2-thioxo-3H-pyrimidin-5-yl)penta-2,4-dienylidene]-2-thioxo-hexahydropyrimidine 5-[5-(4-hydroxy-6-oxo-2-thioxo-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) -0.71 -8.87 -29.59 5 8 0 134 350.381 3 ↓

    Analogs

    34225193
    34225193

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-chloro-4-(2-pyrimidinyloxy)phenylamine 3-chloro-4-(2-pyrimidinyloxy)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) 1.55 1.12 -10.9 2 4 0 61 221.647 2 ↓

    Analogs

    36669582
    36669582
    39329706
    39329706

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(Benzyloxy)-3-chloroaniline 4-(Benzyloxy)-3-chloroaniline

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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) 3.27 -0.77 -5.92 2 2 0 35 233.698 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 8-hydroxy-3-[2-(2-methoxyanilino)thiazol-4-yl]chromen-2-one 8-hydroxy-3-[2-(2-methoxyanilino…

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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) 4.40 7.07 -13.62 2 6 0 85 366.398 4 ↓
    Hi High (pH 8-9.5) 4.40 7.98 -54.96 1 6 -1 87 365.39 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-Formyl-2-hydroxybenzonitrile 3-Formyl-2-hydroxybenzonitrile

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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) 1.17 1.9 -9.26 1 3 0 61 147.133 1 ↓
    Mid Mid (pH 6-8) 1.17 2.68 -35.39 0 3 -1 64 146.125 1 ↓

    Analogs

    4290814
    4290814

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,4-dichloro-2-hydroxy-benzaldehyde 3,4-dichloro-2-hydroxy-benzaldehyde

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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) 2.72 2.47 -6.01 1 2 0 37 191.013 1 ↓
    Mid Mid (pH 6-8) 2.72 4.81 -44.71 0 2 -1 40 190.005 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 8-methyl-7-propionyl-11H-indolizino[1,2-b]quinolin-9-one 8-methyl-7-propionyl-11H-indoliz…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.91 0.3 -12.58 0 4 0 51 304.349 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-hydroxypropyl-methyl-BLAHone 1-hydroxypropyl-methyl-BLAHone

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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) 2.58 6.38 -12.29 1 4 0 55 306.365 2 ↓
    Lo Low (pH 4.5-6) 2.58 6.63 -39.74 2 4 1 56 307.373 2 ↓

    Analogs

    3954245
    3954245
    13284239
    13284239

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-[(1R)-1-hydroxypropyl]-8-methyl-11H-indolizino[1,2-b]quinolin-9-one 7-[(1R)-1-hydroxypropyl]-8-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) 2.58 -2.2 -12.28 1 4 0 55 306.365 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: S-(4-hydroxycyclohexyl) S-(4-hydroxycyclohexyl)

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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) 1.38 2.53 -6.26 1 2 0 37 174.265 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N,N'-bis(4,6-dimethylpyrimidin-2-yl)-N,N'-dimethyl-ethane-1,2-diamine N,N'-bis(4,6-dimethylpyrimidin-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) 2.95 12.3 -10.15 0 6 0 58 300.41 5 ↓
    Lo Low (pH 4.5-6) 2.95 12.61 -30.14 1 6 1 59 301.418 5 ↓
    Lo Low (pH 4.5-6) 2.95 12.93 -66.75 2 6 2 61 302.426 5 ↓

    Analogs

    26478862
    26478862
    34225974
    34225974
    36745864
    36745864
    36745865
    36745865
    36746148
    36746148

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethanesulfonamide 2-(1,3-dioxo-1,3-dihydro-2H-isoi…

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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) 0.31 -5.63 -16.9 2 6 0 99 254.267 3 ↓

    Analogs

    43446735
    43446735

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl 2-sulfamoylacetate methyl 2-sulfamoylacetate

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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) -1.04 -2.87 -17.44 2 5 0 86 153.159 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: tert-butyl 4-(acetylthio)piperidine-1-carboxylate tert-butyl 4-(acetylthio)piperid…

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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) 2.55 6.54 -7.78 0 4 0 47 259.371 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: tert-butyl 4-sulfamoylpiperidine-1-carboxylate tert-butyl 4-sulfamoylpiperidine…

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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) 0.55 0.45 -15.96 2 6 0 90 264.347 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,3-dimethylbenzofuran-5-carbaldehyde 2,3-dimethylbenzofuran-5-carbald…

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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 6 -8.67 0 2 0 30 174.199 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Benzo[d]oxazole-6-carbaldehyde Benzo[d]oxazole-6-carbaldehyde

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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) 1.50 1.14 -10.55 0 3 0 43 147.133 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,3-dihydro-2-oxo-1H-Benzimidazole-5-carboxaldehyde 2,3-dihydro-2-oxo-1H-Benzimidazo…

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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 1.03 -11.27 2 4 0 66 162.148 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-bromo-2,3-dimethyl-1-benzothiophene 5-bromo-2,3-dimethyl-1-benzothio…

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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) 4.29 0.13 -3.45 0 0 0 0 241.153 0 ↓

    Analogs

    5770806
    5770806
    5844198
    5844198

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-Bromo-3-methylbenzo[b]thiophene 5-Bromo-3-methylbenzo[b]thiophene

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.07 7.07 -3.06 0 0 0 0 227.126 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-methylbenzothiophene-5-carbaldehyde 3-methylbenzothiophene-5-carbald…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.05 6.19 -7.32 0 1 0 17 176.24 1 ↓

    Analogs

    20443741
    20443741
    33378851
    33378851
    49584864
    49584864
    2004545
    2004545

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4,5-Dimethyloxazole 4,5-Dimethyloxazole

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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) 0.67 0.52 -6.2 0 2 0 26 97.117 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ethanone, 1-(4,5-dimethyl-2-oxazolyl)- (9CI) Ethanone, 1-(4,5-dimethyl-2-oxaz…

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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) 0.81 1.65 -8.47 0 3 0 43 139.154 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-chloro-1-(oxazol-2-yl)ethanone 2-chloro-1-(oxazol-2-yl)ethanone

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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) 0.59 0.8 -8.55 0 3 0 43 145.545 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(Oxazol-2-yl)ethanone 1-(Oxazol-2-yl)ethanone

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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) 0.36 0.2 -8.15 0 3 0 43 111.1 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-Aminobenzotriazole 2-Aminobenzotriazole

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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) 0.74 0.87 -8.66 2 4 0 57 134.142 0 ↓

    Analogs

    21993384
    21993384

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3-hydroxy-1,1-dimethylpropyl)-carbamicacidtert-butylester (3-hydroxy-1,1-dimethylpropyl)-c…

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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 0.28 -5.8 2 4 0 59 203.282 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,4,4-trimethyl-5,6-dihydro-1,3-oxazine 2,4,4-trimethyl-5,6-dihydro-1,3-…

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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) 1.54 0.72 -3.54 0 2 0 22 127.187 0 ↓

    Analogs

    39224165
    39224165
    2689608
    2689608

    Draw Identity 99% 90% 80% 70%

    Popular Name: m-PEG4-Tosylate m-PEG4-Tosylate

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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) 1.14 3.37 -13.62 0 6 0 71 318.391 11 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 17-Valerate-21-Acetate Prednisolone 17-Valerate-21-Acetate Prednisolone

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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) 4.43 12.43 -20.42 1 7 0 107 486.605 9 ↓

    Analogs

    26253036
    26253036
    26253043
    26253043
    34000944
    34000944
    34000945
    34000945
    40163459
    40163459

    Draw Identity 99% 90% 80% 70%

    Popular Name: 17-Valerate-21-Acetate Prednisolone 17-Valerate-21-Acetate Prednisolone

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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) 4.43 11.58 -21.3 1 7 0 107 486.605 9 ↓

    Analogs

    21986157
    21986157
    3831379
    3831379
    3831381
    3831381

    Draw Identity 99% 90% 80% 70%

    Popular Name: Prednisolone valerate acetate Prednisolone valerate acetate

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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) 4.43 3.74 -19.44 1 7 0 106 486.605 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(8S,9S,10R,11S,13S,14R,17R)-17-(2-acetoxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15, [(8S,9S,10R,11S,13S,14R,17R)-17-…

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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) 4.43 12.93 -20.34 1 7 0 107 486.605 9 ↓

    Analogs

    203127
    203127

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-oxa-4-azaspiro[4.5]decane-3,3-diyldimethanol 1-oxa-4-azaspiro[4.5]decane-3,3-…

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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) 0.70 -3.37 -7.61 3 4 0 62 201.266 2 ↓

    Analogs

    36723943
    36723943
    36723945
    36723945
    2167695
    2167695

    Draw Identity 99% 90% 80% 70%

    Popular Name: [3-bromopropoxy(diphenyl)methyl]benzene [3-bromopropoxy(diphenyl)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) 6.15 13.11 -4.4 0 1 0 9 381.313 7 ↓

    Analogs

    39121241
    39121241

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-bromo-4,6-dimethylpyrimidine 2-bromo-4,6-dimethylpyrimidine

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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) 1.80 3.59 -6.66 0 2 0 26 187.04 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(3-chloro-4-pyrimidin-2-yloxy-phenyl)pyrimidin-2-amine N-(3-chloro-4-pyrimidin-2-yloxy-…

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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) 2.64 5.77 -12.68 1 6 0 73 299.721 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(6-ethoxy-1-naphthyl)propan-2-ol 2-(6-ethoxy-1-naphthyl)propan-2-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) 3.65 5.43 -5.71 1 2 0 29 230.307 3 ↓

    Analogs

    195518
    195518
    5825203
    5825203

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-acetyl-7-hydroxy-2H-chromen-2-one 3-acetyl-7-hydroxy-2H-chromen-2-one

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MIF-1-E Macrophage Migration Inhibitory Factor (cluster #1 Of 3), Eukaryotic Eukaryotes 4300 0.50 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 4300 0.50 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) 1.34 3.46 -10.14 1 4 0 68 204.181 1 ↓
    Hi High (pH 8-9.5) 1.34 4.2 -36.62 0 4 -1 70 203.173 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-Chloro-phenyl)-1H-pyrazole 1-(4-Chloro-phenyl)-1H-pyrazole

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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) 2.34 6.21 -6.15 0 2 0 18 178.622 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: dimethylBLAH dimethylBLAH

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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) -0.86 4.67 -22.57 0 6 1 51 324.36 0 ↓

    Analogs

    11677497
    11677497

    Draw Identity 99% 90% 80% 70%

    Popular Name: EU-4093 EU-4093

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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) 1.87 1.42 -11 1 7 0 88 349.144 3 ↓
    Mid Mid (pH 6-8) 2.05 -0.37 -39.74 0 7 -1 94 348.136 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: GTS-21 GTS-21

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 220 0.41 Binding ≤ 10μM
    Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 84 0.43 Binding ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 10000 0.30 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 130 0.42 Binding ≤ 1μM
    ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 158 0.41 Binding ≤ 1μM
    Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 250 0.40 Binding ≤ 1μM
    ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 130 0.42 Binding ≤ 10μM
    ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 158 0.41 Binding ≤ 10μM
    Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 250 0.40 Binding ≤ 10μM
    Z50597 Z50597 Rattus Norvegicus 10000 0.30 Functional ≤ 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) 3.16 -1.23 -8.69 0 4 0 43 308.381 4 ↓

    Parameters Provided:

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page.num = 1
catalog.name = asischem
filter.purchasability = purchasable

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