UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(1S)-3-methyl-1-[4-[2-(2-pyridyl)ethyl]piperazine-1-carbonyl]butyl]isoindolin-1-one 2-[(1S)-3-methyl-1-[4-[2-(2-pyri…

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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) 2.48 10.99 -23.05 0 6 0 57 420.557 7 ↓
Mid Mid (pH 6-8) 2.48 13.18 -63.71 1 6 1 58 421.565 7 ↓
Lo Low (pH 4.5-6) 2.48 11.34 -53.18 1 6 1 58 421.565 7 ↓

Analogs

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Popular Name: N-[5-methoxy-2-(2-oxopyrrolidin-1-yl)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide N-[5-methoxy-2-(2-oxopyrrolidin-…

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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) 1.06 5.8 -27.03 1 9 0 106 393.403 5 ↓

Analogs

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Popular Name: 6-chloro-4-hydroxy-N-[2-(2-pyridyl)ethyl]quinoline-3-carboxamide 6-chloro-4-hydroxy-N-[2-(2-pyrid…

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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 6.24 -17.47 2 5 0 75 327.771 4 ↓
Hi High (pH 8-9.5) 2.42 6.08 -54.66 1 5 -1 78 326.763 4 ↓
Lo Low (pH 4.5-6) 1.12 6.59 -38.49 3 5 1 76 328.779 4 ↓

Analogs

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Popular Name: 2-[1-(2-methoxyethyl)indol-3-yl]-N-(2-pyridyl)acetamide 2-[1-(2-methoxyethyl)indol-3-yl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.22 8.61 -16.99 1 5 0 56 309.369 6 ↓

Analogs

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Popular Name: 8-[2-[4-[(E)-cinnamyl]piperazin-1-yl]-2-oxo-ethyl]-8-azaspiro[4.4]nonane-7,9-dione 8-[2-[4-[(E)-cinnamyl]piperazin-…

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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) 2.19 9.25 -15.68 0 6 0 61 395.503 5 ↓
Mid Mid (pH 6-8) 2.19 11.49 -52.89 1 6 1 62 396.511 5 ↓

Analogs

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Popular Name: N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-indole-4-carboxamide N-[4-(1,1-dioxo-1,2-thiazolidin-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 6.73 -30.13 1 6 0 71 369.446 3 ↓

Analogs

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Popular Name: (3S)-1-(6-chloropyridazin-3-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]piperidine-3-carboxa (3S)-1-(6-chloropyridazin-3-yl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.31 11.03 -23 1 8 0 88 427.94 8 ↓

Analogs

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Popular Name: (3R)-1-(6-chloropyridazin-3-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]piperidine-3-carboxa (3R)-1-(6-chloropyridazin-3-yl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.31 11.02 -23.1 1 8 0 88 427.94 8 ↓

Analogs

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Popular Name: N-[3-(dimethylamino)propyl]-3-(3H-imidazo[4,5-b]pyridin-2-yl)propanamide N-[3-(dimethylamino)propyl]-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) 0.49 5.11 -48.84 3 6 1 75 276.364 7 ↓
Mid Mid (pH 6-8) 0.49 5.15 -46.38 3 6 1 75 276.364 7 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.62 10.23 -17.27 0 7 0 84 396.395 6 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.62 10.35 -16.47 0 7 0 84 396.395 6 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.62 10.34 -16.42 0 7 0 84 396.395 6 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.62 10.24 -17.25 0 7 0 84 396.395 6 ↓

Analogs

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Popular Name: N-[3-(1H-benzimidazol-2-yl)propyl]-3-(5-methoxyindol-1-yl)propanamide N-[3-(1H-benzimidazol-2-yl)propy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.31 8.83 -16.32 2 6 0 72 376.46 8 ↓
Lo Low (pH 4.5-6) 3.31 9.29 -41.49 3 6 1 73 377.468 8 ↓

Analogs

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Popular Name: (3,5-dimethoxyphenyl)-hydroxy-isopropyl-BLAHone (3,5-dimethoxyphenyl)-hydroxy-is…

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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) 4.65 2.93 -13.66 2 8 0 103 419.437 4 ↓
Ref Reference (pH 7) 4.19 5.48 -15.97 2 8 0 103 419.437 4 ↓
Hi High (pH 8-9.5) 4.19 6.26 -50.46 1 8 -1 105 418.429 4 ↓

Analogs

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Popular Name: 2-(2,3-dihydrobenzofuran-6-yl)-N-[3-(2-methyltetrazol-5-yl)phenyl]acetamide 2-(2,3-dihydrobenzofuran-6-yl)-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) 2.42 6.5 -21.47 1 7 0 82 335.367 4 ↓

Analogs

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Popular Name: N-(4-tert-butylthiazol-2-yl)-1-(2-methoxyethyl)indole-4-carboxamide N-(4-tert-butylthiazol-2-yl)-1-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.05 9.05 -10.94 1 5 0 56 357.479 6 ↓

Analogs

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Popular Name: (4S)-1-(4-fluorophenyl)-4-isobutyl-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one (4S)-1-(4-fluorophenyl)-4-isobut…

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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) 3.24 7.18 -7.17 1 4 0 50 319.405 3 ↓
Ref Reference (pH 7) 3.05 9.16 -7.43 1 4 0 47 319.405 3 ↓

Analogs

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Popular Name: (4R)-1-(4-fluorophenyl)-4-isobutyl-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one (4R)-1-(4-fluorophenyl)-4-isobut…

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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) 3.24 7.17 -7.26 1 4 0 50 319.405 3 ↓
Ref Reference (pH 7) 3.05 9.17 -7.18 1 4 0 47 319.405 3 ↓

Analogs

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Popular Name: N-[2-(4-methoxyindol-1-yl)ethyl]-2-(tetrazol-1-yl)benzamide N-[2-(4-methoxyindol-1-yl)ethyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.87 8.13 -27.03 1 8 0 87 362.393 6 ↓

Analogs

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Popular Name: (3,4-dihydroxyphenyl)-hydroxy-isopropyl-methyl-BLAHone (3,4-dihydroxyphenyl)-hydroxy-is…

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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) 4.48 0.15 -13.57 4 8 0 125 405.41 2 ↓
Ref Reference (pH 7) 4.03 2.72 -15.89 4 8 0 125 405.41 2 ↓
Hi High (pH 8-9.5) 4.48 0.91 -45.36 3 8 -1 128 404.402 2 ↓

Analogs

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Popular Name: 6-(2,4-dimethoxyphenyl)-3-(1,5-dimethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 6-(2,4-dimethoxyphenyl)-3-(1,5-d…

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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) 2.84 7.18 -15.02 0 8 0 79 356.411 4 ↓

Analogs

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Popular Name: N-[(1,3,5-trimethylpyrazol-4-yl)methyl]tetrazolo[1,5-a]pyridine-6-carboxamide N-[(1,3,5-trimethylpyrazol-4-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.01 3.45 -17.38 1 8 0 90 285.311 3 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.46 6.42 -12.51 1 6 0 77 381.404 5 ↓
Ref Reference (pH 7) 2.27 8.72 -12.25 1 6 0 73 381.404 5 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.46 6.35 -12.71 1 6 0 77 381.404 5 ↓
Ref Reference (pH 7) 2.27 8.7 -12.94 1 6 0 73 381.404 5 ↓

Analogs

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Popular Name: N-[(1R)-1-benzyl-2-[(1-methylpyrazol-3-yl)amino]-2-oxo-ethyl]-4-isopropyl-cyclohexanecarboxamide N-[(1R)-1-benzyl-2-[(1-methylpyr…

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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 9.92 -11.34 2 6 0 76 396.535 7 ↓

Analogs

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Popular Name: N-[2-(4-tert-butylthiazol-2-yl)ethyl]-3-(7,9-dioxo-8-azaspiro[4.4]nonan-8-yl)propanamide N-[2-(4-tert-butylthiazol-2-yl)e…

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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) 2.39 7.52 -16.71 1 6 0 79 391.537 7 ↓

Analogs

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Popular Name: N-[[3-(4-methylthiazol-2-yl)phenyl]methyl]-2-[1-(tetrazol-1-ylmethyl)cyclohexyl]acetamide N-[[3-(4-methylthiazol-2-yl)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) 3.13 9.73 -11.45 1 7 0 86 410.547 7 ↓

Analogs

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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) 3.44 7.09 -7.75 1 6 0 81 360.435 4 ↓
Ref Reference (pH 7) 2.52 7.29 -16.68 1 6 0 78 360.435 5 ↓

Analogs

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Popular Name: (3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-(1-methylpyrazol-3-yl)piperidine-3-carboxamide (3R)-1-(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) 1.78 8.94 -12.77 1 7 0 76 314.393 3 ↓

Analogs

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Popular Name: (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(1-methylpyrazol-3-yl)piperidine-3-carboxamide (3S)-1-(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) 1.78 8.92 -12.81 1 7 0 76 314.393 3 ↓

Analogs

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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) 0.16 4.37 -14.67 1 7 0 90 295.32 4 ↓
Lo Low (pH 4.5-6) 0.16 4.86 -43.37 2 7 1 91 296.328 4 ↓

Analogs

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Popular Name: (4R)-7'-chloro-1'-isobutyl-1-isopropyl-spiro[5,7-dihydropyrazolo[3,4-b]pyridine-4,3'-indoline]-2',6- (4R)-7'-chloro-1'-isobutyl-1-iso…

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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) 3.30 6.59 -9.43 1 6 0 71 386.883 3 ↓
Ref Reference (pH 7) 3.11 9.11 -8.67 1 6 0 67 386.883 3 ↓

Analogs

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Popular Name: (4S)-7'-chloro-1'-isobutyl-1-isopropyl-spiro[5,7-dihydropyrazolo[3,4-b]pyridine-4,3'-indoline]-2',6- (4S)-7'-chloro-1'-isobutyl-1-iso…

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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) 3.30 6.49 -9.54 1 6 0 71 386.883 3 ↓
Ref Reference (pH 7) 3.11 9.26 -8.64 1 6 0 67 386.883 3 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.02 3.88 -21.1 1 9 0 123 426.52 5 ↓
Ref Reference (pH 7) 1.09 4.71 -28.64 1 9 0 120 426.52 6 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.02 3.86 -19.26 1 9 0 123 426.52 5 ↓
Ref Reference (pH 7) 1.09 4.7 -25.82 1 9 0 120 426.52 6 ↓

Analogs

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Popular Name: (1-methylindol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (1-methylindol-4-yl)-(4-methylsu…

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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) 0.41 4.69 -18.13 0 6 0 63 321.402 2 ↓

Analogs

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Popular Name: 4-[(4S)-4-isobutyl-3,6-dimethyl-4H-pyrazolo[3,4-d][1,3]thiazin-1-yl]benzenesulfonamide 4-[(4S)-4-isobutyl-3,6-dimethyl-…

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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) 3.00 5.83 -14.64 2 6 0 90 378.523 4 ↓

Analogs

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Popular Name: 4-[(4R)-4-isobutyl-3,6-dimethyl-4H-pyrazolo[3,4-d][1,3]thiazin-1-yl]benzenesulfonamide 4-[(4R)-4-isobutyl-3,6-dimethyl-…

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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) 3.00 5.77 -14.69 2 6 0 90 378.523 4 ↓

Analogs

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Popular Name: 3-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-7,8-dimethoxy-5-methyl-pyridazino[4,5-b]indol-4-one 3-[[4-(2,4-dimethylphenyl)pipera…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.69 10.31 -12.7 0 8 0 65 461.566 5 ↓
Mid Mid (pH 6-8) 3.69 10.33 -39.42 1 8 1 66 462.574 5 ↓
Mid Mid (pH 6-8) 3.69 12.69 -41.76 1 8 1 66 462.574 5 ↓

Analogs

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Popular Name: 3-(1H-benzimidazol-2-yl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)propanamide 3-(1H-benzimidazol-2-yl)-N-(3-ox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 1.21 -14.8 3 7 0 100 336.351 4 ↓
Ref Reference (pH 7) 1.81 3.92 -14.71 3 7 0 96 336.351 4 ↓
Lo Low (pH 4.5-6) 1.81 4.37 -41.41 4 7 1 97 337.359 4 ↓

Analogs

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Popular Name: [4-[2-(4-pyridyl)ethyl]piperazin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone [4-[2-(4-pyridyl)ethyl]piperazin…

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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) 1.46 9.18 -17.14 1 7 0 74 388.475 6 ↓
Mid Mid (pH 6-8) 1.46 11.39 -55.96 2 7 1 75 389.483 6 ↓
Lo Low (pH 4.5-6) 1.46 11.85 -107.15 3 7 2 77 390.491 6 ↓

Analogs

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Popular Name: 2-(4-methoxyindol-1-yl)-N-[2-(2-pyridyl)ethyl]acetamide 2-(4-methoxyindol-1-yl)-N-[2-(2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.98 7.05 -20.03 1 5 0 56 309.369 6 ↓
Lo Low (pH 4.5-6) 1.98 7.4 -47.6 2 5 1 57 310.377 6 ↓

Analogs

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Popular Name: (4S)-1-(4-fluorophenyl)-4-isopropyl-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one (4S)-1-(4-fluorophenyl)-4-isopro…

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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 6.21 -7.15 1 4 0 50 305.378 2 ↓
Ref Reference (pH 7) 2.52 8.18 -7.45 1 4 0 47 305.378 2 ↓

Analogs

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Popular Name: (4R)-1-(4-fluorophenyl)-4-isopropyl-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one (4R)-1-(4-fluorophenyl)-4-isopro…

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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 6.24 -7.26 1 4 0 50 305.378 2 ↓
Ref Reference (pH 7) 2.52 8.25 -7.18 1 4 0 47 305.378 2 ↓

Analogs

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Popular Name: N-[[3-[(2-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-5-isopropyl-2-phenyl-pyrazole-3-carboxa N-[[3-[(2-chlorophenoxy)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) 4.15 7.97 -15.71 1 8 0 95 451.914 8 ↓

Analogs

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Popular Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7,8-dimethoxy-5-methyl-pyridazino[4,5-b]indol-4-one 3-(3,4-dihydro-1H-isoquinolin-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) 2.67 10.77 -41.81 1 7 1 63 405.478 4 ↓
Mid Mid (pH 6-8) 2.67 8.32 -13.51 0 7 0 62 404.47 4 ↓

Analogs

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Popular Name: 7-(5-chloro-2-hydroxy-phenyl)-N-(2-pyridyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide 7-(5-chloro-2-hydroxy-phenyl)-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) 2.55 6.37 -24.93 2 7 0 92 365.78 3 ↓

Analogs

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Popular Name: 1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-c 1-[(3S)-1,1-dioxothiolan-3-yl]-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) 1.46 5.27 -24.38 1 7 0 94 394.522 3 ↓

Analogs

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Popular Name: 1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-c 1-[(3R)-1,1-dioxothiolan-3-yl]-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) 1.46 5.27 -24.07 1 7 0 94 394.522 3 ↓

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