UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R)-1-(5-amino-1H-pyrazol-4-yl)-2-(1-cyclopentylpyrazol-3-yl)ethanol (1R)-1-(5-amino-1H-pyrazol-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) 0.93 2.3 -10.13 4 6 0 93 261.329 4 ↓
Mid Mid (pH 6-8) 0.93 2.33 -10.69 4 6 0 93 261.329 4 ↓
Lo Low (pH 4.5-6) 0.93 2.46 -36.41 5 6 1 94 262.337 4 ↓

Analogs

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Popular Name: (1S)-1-(5-amino-1H-pyrazol-4-yl)-2-(1-cyclopentylpyrazol-3-yl)ethanol (1S)-1-(5-amino-1H-pyrazol-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) 0.93 2.14 -9.91 4 6 0 93 261.329 4 ↓
Mid Mid (pH 6-8) 0.93 2.16 -11.47 4 6 0 93 261.329 4 ↓
Lo Low (pH 4.5-6) 0.93 2.29 -36.7 5 6 1 94 262.337 4 ↓

Analogs

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Popular Name: (R)-(5-amino-1H-pyrazol-4-yl)-(4-isopropoxyphenyl)methanol (R)-(5-amino-1H-pyrazol-4-yl)-(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) 1.57 2.07 -9.04 4 5 0 84 247.298 4 ↓
Mid Mid (pH 6-8) 1.57 2.22 -37.53 5 5 1 85 248.306 4 ↓
Mid Mid (pH 6-8) 1.57 2.09 -10.03 4 5 0 84 247.298 4 ↓

Analogs

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Popular Name: (1R,2R)-1-[(4R)-4-isopropylazepan-1-yl]-1-(2-pyridyl)propan-2-amine (1R,2R)-1-[(4R)-4-isopropylazepa…

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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 6.31 -35.67 3 3 1 44 276.448 4 ↓
Hi High (pH 8-9.5) 2.88 7.55 -29.51 3 3 1 43 276.448 4 ↓
Hi High (pH 8-9.5) 2.88 5.63 -2.85 2 3 0 42 275.44 4 ↓

Analogs

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Popular Name: (S)-(5-amino-1H-pyrazol-4-yl)-(4-isopropoxyphenyl)methanol (S)-(5-amino-1H-pyrazol-4-yl)-(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) 1.57 2.05 -8.95 4 5 0 84 247.298 4 ↓
Mid Mid (pH 6-8) 1.57 2.06 -10.07 4 5 0 84 247.298 4 ↓
Mid Mid (pH 6-8) 1.57 2.2 -37.81 5 5 1 85 248.306 4 ↓

Analogs

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Popular Name: (2S)-2-[(4S)-4-isopropylazepan-1-yl]-2-(2-thienyl)ethanamine (2S)-2-[(4S)-4-isopropylazepan-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.55 5.68 -45.34 3 2 1 31 267.462 4 ↓
Hi High (pH 8-9.5) 3.55 4.86 -1.49 2 2 0 29 266.454 4 ↓
Lo Low (pH 4.5-6) 3.55 7.32 -125.83 4 2 2 32 268.47 4 ↓

Analogs

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Popular Name: (S)-(5-amino-1H-pyrazol-4-yl)-[2-(trifluoromethoxy)phenyl]methanol (S)-(5-amino-1H-pyrazol-4-yl)-[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) 1.70 1.6 -7.14 4 5 0 84 273.214 4 ↓
Mid Mid (pH 6-8) 1.70 1.76 -35.39 5 5 1 85 274.222 4 ↓
Mid Mid (pH 6-8) 1.70 1.62 -9.65 4 5 0 84 273.214 4 ↓

Analogs

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Popular Name: (R)-(5-amino-1H-pyrazol-4-yl)-[2-(trifluoromethoxy)phenyl]methanol (R)-(5-amino-1H-pyrazol-4-yl)-[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) 1.70 1.61 -7.2 4 5 0 84 273.214 4 ↓
Mid Mid (pH 6-8) 1.70 1.62 -9.64 4 5 0 84 273.214 4 ↓
Mid Mid (pH 6-8) 1.70 1.76 -35.43 5 5 1 85 274.222 4 ↓

Analogs

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Popular Name: (1R)-1-(5-amino-1H-pyrazol-4-yl)-2-(4-methoxy-3,5-dimethyl-2-pyridyl)ethanol (1R)-1-(5-amino-1H-pyrazol-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) 0.88 0.83 -9.54 4 6 0 97 262.313 4 ↓
Mid Mid (pH 6-8) 0.88 0.93 -35.32 5 6 1 98 263.321 4 ↓
Mid Mid (pH 6-8) 0.88 0.86 -11.33 4 6 0 97 262.313 4 ↓

Analogs

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Popular Name: (3R)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1,2,3,4-tetrahydroquinoline-3-carboxamide (3R)-N-[[(2R)-1-ethylpyrrolidin-…

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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) 2.06 6.18 -41.37 3 4 1 46 288.415 4 ↓

Analogs

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Popular Name: (1S)-1-(5-amino-1H-pyrazol-4-yl)-2-(4-methoxy-3,5-dimethyl-2-pyridyl)ethanol (1S)-1-(5-amino-1H-pyrazol-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) 0.88 0.51 -10.27 4 6 0 97 262.313 4 ↓
Mid Mid (pH 6-8) 0.88 0.88 -36.09 5 6 1 98 263.321 4 ↓
Mid Mid (pH 6-8) 0.88 0.54 -10.49 4 6 0 97 262.313 4 ↓

Analogs

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Popular Name: (1R)-1-(5-amino-1H-pyrazol-4-yl)-2-(2-bromo-4-fluoro-phenyl)ethanol (1R)-1-(5-amino-1H-pyrazol-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) 1.75 2.9 -8.51 4 4 0 75 300.131 3 ↓
Mid Mid (pH 6-8) 1.75 2.93 -8.3 4 4 0 75 300.131 3 ↓
Mid Mid (pH 6-8) 1.75 3.06 -37.74 5 4 1 76 301.139 3 ↓

Analogs

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Popular Name: (2S)-6-bromo-2-(3-furyl)-3,4-dihydro-2H-1,4-benzoxazine (2S)-6-bromo-2-(3-furyl)-3,4-dih…

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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) 2.98 4.89 -4.92 1 3 0 34 280.121 1 ↓

Analogs

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Popular Name: (1S)-1-(5-amino-1H-pyrazol-4-yl)-2-(2-bromo-4-fluoro-phenyl)ethanol (1S)-1-(5-amino-1H-pyrazol-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) 1.75 2.39 -7.68 4 4 0 75 300.131 3 ↓
Mid Mid (pH 6-8) 1.75 2.41 -9.94 4 4 0 75 300.131 3 ↓
Mid Mid (pH 6-8) 1.75 2.55 -38.67 5 4 1 76 301.139 3 ↓

Analogs

3619859
3619859

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Popular Name: N-[(1R)-1-(4-isopropylphenyl)ethyl]pentan-1-amine N-[(1R)-1-(4-isopropylphenyl)eth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.51 10.26 -38.61 2 1 1 17 234.407 7 ↓

Analogs

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Popular Name: (1R)-1-(5-amino-1H-pyrazol-4-yl)-2-(4-tert-butylphenyl)ethanol (1R)-1-(5-amino-1H-pyrazol-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) 2.55 4.15 -7.48 4 4 0 75 259.353 4 ↓
Mid Mid (pH 6-8) 2.55 4.18 -8.42 4 4 0 75 259.353 4 ↓
Mid Mid (pH 6-8) 2.55 4.31 -36.43 5 4 1 76 260.361 4 ↓

Analogs

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Popular Name: 4-cyclopropyl-3-[(1R,2S)-2-(methylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one 4-cyclopropyl-3-[(1R,2S)-2-(meth…

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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) 1.05 5.58 -48.6 3 5 1 67 255.367 4 ↓
Hi High (pH 8-9.5) 1.05 4.73 -7.61 2 5 0 63 254.359 4 ↓

Analogs

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Popular Name: 4-cyclopropyl-3-[(1R,2R)-2-(methylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one 4-cyclopropyl-3-[(1R,2R)-2-(meth…

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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) 1.05 5.24 -49.02 3 5 1 67 255.367 4 ↓
Hi High (pH 8-9.5) 1.05 4.01 -6.97 2 5 0 63 254.359 4 ↓

Analogs

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Popular Name: 4-cyclopropyl-3-[(1S,2S)-2-(methylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one 4-cyclopropyl-3-[(1S,2S)-2-(meth…

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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) 1.05 5.2 -48.99 3 5 1 67 255.367 4 ↓
Hi High (pH 8-9.5) 1.05 3.97 -7.28 2 5 0 63 254.359 4 ↓

Analogs

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Popular Name: (1S)-1-(5-amino-1H-pyrazol-4-yl)-2-(4-tert-butylphenyl)ethanol (1S)-1-(5-amino-1H-pyrazol-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) 2.55 4.15 -7.48 4 4 0 75 259.353 4 ↓
Mid Mid (pH 6-8) 2.55 4.31 -36.37 5 4 1 76 260.361 4 ↓
Mid Mid (pH 6-8) 2.55 4.18 -8.44 4 4 0 75 259.353 4 ↓

Analogs

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Popular Name: 4-[[4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile 4-[[4-[(1S)-1-(methylamino)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) 3.01 8.48 -46.76 2 3 1 53 284.408 5 ↓
Hi High (pH 8-9.5) 3.01 7.3 -8.45 1 3 0 49 283.4 5 ↓

Analogs

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Popular Name: 4-cyclopropyl-3-[(1S,2R)-2-(methylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one 4-cyclopropyl-3-[(1S,2R)-2-(meth…

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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) 1.05 5.58 -48.73 3 5 1 67 255.367 4 ↓

Analogs

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Popular Name: 3-[(3R,4R)-4-aminotetrahydropyran-3-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one 3-[(3R,4R)-4-aminotetrahydropyra…

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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) -0.65 1.74 -57.57 4 6 1 88 257.339 3 ↓

Analogs

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Popular Name: 3-[(3S,4R)-4-aminotetrahydropyran-3-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one 3-[(3S,4R)-4-aminotetrahydropyra…

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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) -0.65 1.74 -57.11 4 6 1 88 257.339 3 ↓

Analogs

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Popular Name: 3-[(3R,4S)-4-aminotetrahydropyran-3-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one 3-[(3R,4S)-4-aminotetrahydropyra…

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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) -0.65 1.74 -57.37 4 6 1 88 257.339 3 ↓

Analogs

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Popular Name: (1R)-1-(5-amino-1H-pyrazol-4-yl)-2-(2,4-dichlorophenyl)ethanol (1R)-1-(5-amino-1H-pyrazol-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) 2.13 3.18 -7.95 4 4 0 75 272.135 3 ↓
Mid Mid (pH 6-8) 2.13 3.2 -7.82 4 4 0 75 272.135 3 ↓
Mid Mid (pH 6-8) 2.13 3.33 -37.11 5 4 1 76 273.143 3 ↓

Analogs

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Popular Name: (2S,3R)-6-bromo-3-ethyl-2-propyl-3,4-dihydro-2H-1,4-benzoxazine (2S,3R)-6-bromo-3-ethyl-2-propyl…

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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) 5.41 6.88 -3.43 1 2 0 21 284.197 3 ↓

Analogs

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Popular Name: (2R,3R)-6-bromo-3-ethyl-2-propyl-3,4-dihydro-2H-1,4-benzoxazine (2R,3R)-6-bromo-3-ethyl-2-propyl…

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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) 5.41 6.99 -3.48 1 2 0 21 284.197 3 ↓

Analogs

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Popular Name: (2S,3S)-6-bromo-3-ethyl-2-propyl-3,4-dihydro-2H-1,4-benzoxazine (2S,3S)-6-bromo-3-ethyl-2-propyl…

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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) 5.41 6.99 -3.48 1 2 0 21 284.197 3 ↓

Analogs

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Popular Name: (2R,3S)-6-bromo-3-ethyl-2-propyl-3,4-dihydro-2H-1,4-benzoxazine (2R,3S)-6-bromo-3-ethyl-2-propyl…

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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) 5.41 6.88 -3.44 1 2 0 21 284.197 3 ↓

Analogs

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Popular Name: (2S)-6-bromo-2-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine (2S)-6-bromo-2-tert-butyl-3,4-di…

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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) 4.14 5.66 -3.42 1 2 0 21 270.17 1 ↓

Analogs

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Popular Name: (2R)-6-bromo-2-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine (2R)-6-bromo-2-tert-butyl-3,4-di…

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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) 4.14 5.66 -3.42 1 2 0 21 270.17 1 ↓

Analogs

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Popular Name: (2R,3S)-6-bromo-2,3-dimethyl-3,4-dihydro-2H-1,4-benzoxazine (2R,3S)-6-bromo-2,3-dimethyl-3,4…

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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) 3.81 4.48 -3.97 1 2 0 21 242.116 0 ↓

Analogs

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Popular Name: (2R,3R)-6-bromo-2,3-dimethyl-3,4-dihydro-2H-1,4-benzoxazine (2R,3R)-6-bromo-2,3-dimethyl-3,4…

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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) 3.81 4.61 -3.87 1 2 0 21 242.116 0 ↓

Analogs

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Popular Name: (2S,3S)-6-bromo-2,3-dimethyl-3,4-dihydro-2H-1,4-benzoxazine (2S,3S)-6-bromo-2,3-dimethyl-3,4…

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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) 3.81 4.61 -3.88 1 2 0 21 242.116 0 ↓

Analogs

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Popular Name: 4-chloro-5,6-dimethyl-2-[(1S,3S)-3-methylcyclopentyl]thieno[2,3-d]pyrimidine 4-chloro-5,6-dimethyl-2-[(1S,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) 4.19 8.59 -5.44 0 2 0 26 280.824 1 ↓

Analogs

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Popular Name: (2S,3R)-6-bromo-2,3-dimethyl-3,4-dihydro-2H-1,4-benzoxazine (2S,3R)-6-bromo-2,3-dimethyl-3,4…

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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) 3.81 4.48 -3.97 1 2 0 21 242.116 0 ↓

Analogs

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Popular Name: (2R)-6-bromo-2-(methoxymethyl)-3,4-dihydro-2H-1,4-benzoxazine (2R)-6-bromo-2-(methoxymethyl)-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) 2.42 3.13 -6.18 1 3 0 30 258.115 2 ↓

Analogs

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Popular Name: (2S)-6-bromo-2-(methoxymethyl)-3,4-dihydro-2H-1,4-benzoxazine (2S)-6-bromo-2-(methoxymethyl)-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) 2.42 3.13 -6.18 1 3 0 30 258.115 2 ↓

Analogs

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Popular Name: 3-[(3S,4S)-4-aminotetrahydropyran-3-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one 3-[(3S,4S)-4-aminotetrahydropyra…

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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) -0.65 1.95 -57.21 4 6 1 88 257.339 3 ↓

Analogs

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Popular Name: (2S)-6-bromo-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine (2S)-6-bromo-2-(trifluoromethyl)…

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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) 3.36 4.28 -4.05 1 2 0 21 282.059 1 ↓

Analogs

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Popular Name: (2R)-6-bromo-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine (2R)-6-bromo-2-(trifluoromethyl)…

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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) 3.36 4.28 -4.05 1 2 0 21 282.059 1 ↓

Analogs

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Popular Name: (2S)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile (2S)-6-bromo-3,4-dihydro-2H-1,4-…

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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) 2.22 3.62 -6.33 1 3 0 45 239.072 0 ↓

Analogs

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Popular Name: (2R)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile (2R)-6-bromo-3,4-dihydro-2H-1,4-…

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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) 2.22 3.6 -9.05 1 3 0 45 239.072 0 ↓

Analogs

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Popular Name: 4-cyclopropyl-3-[(2R)-2-(propylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one 4-cyclopropyl-3-[(2R)-2-(propyla…

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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 5.66 -47.55 3 5 1 67 257.383 7 ↓
Hi High (pH 8-9.5) 1.38 4.44 -7.25 2 5 0 63 256.375 7 ↓

Analogs

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Popular Name: 4-cyclopropyl-3-[(2S)-2-(propylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one 4-cyclopropyl-3-[(2S)-2-(propyla…

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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 5.63 -47.81 3 5 1 67 257.383 7 ↓
Hi High (pH 8-9.5) 1.38 4.51 -7.3 2 5 0 63 256.375 7 ↓

Analogs

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Popular Name: (2S)-N-methyl-5-[(1R)-1-methylpropyl]sulfanyl-pentan-2-amine (2S)-N-methyl-5-[(1R)-1-methylpr…

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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 6.99 -35.01 2 1 1 17 190.376 7 ↓

Analogs

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Popular Name: (2R)-N-methyl-5-[(1S)-1-methylpropyl]sulfanyl-pentan-2-amine (2R)-N-methyl-5-[(1S)-1-methylpr…

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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 6.99 -35.03 2 1 1 17 190.376 7 ↓

Analogs

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Popular Name: (2R)-N-methyl-5-[(1R)-1-methylpropyl]sulfanyl-pentan-2-amine (2R)-N-methyl-5-[(1R)-1-methylpr…

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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 6.99 -35.07 2 1 1 17 190.376 7 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-methyl-2-[(1S)-1-methylpropyl]sulfanyl-ethanamine (1S)-1-cyclopropyl-N-methyl-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) 2.72 6.76 -32.18 2 1 1 17 188.36 6 ↓

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