UCSF

ZINC16946806

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 11th, 2008 34 No

Popular Name: (4E,5R)-4-[hydroxy-(4-isobutoxy-3-methyl-phenyl)methylene]-5-(3-pyridyl)-1-(3-pyridylmethyl)pyrrolid (4E,5R)-4-[hydroxy-(4-isobutoxy-…

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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) 2.86 9.5 -60.6 0 7 -1 95 456.522 8 ↓
Mid Mid (pH 6-8) 2.86 9.8 -13.26 1 7 0 93 457.53 8 ↓
Mid Mid (pH 6-8) 2.28 10.16 -15.37 0 7 0 89 457.53 8 ↓
Lo Low (pH 4.5-6) 2.86 10.07 -37.6 2 7 1 94 458.538 8 ↓
Lo Low (pH 4.5-6) 2.28 10.44 -39.87 1 7 1 91 458.538 8 ↓
Lo Low (pH 4.5-6) 2.86 10.1 -41.82 2 7 1 94 458.538 8 ↓
Lo Low (pH 4.5-6) 2.28 10.47 -49.06 1 7 1 91 458.538 8 ↓
Lo Low (pH 4.5-6) 2.86 10.38 -99.62 3 7 2 95 459.546 8 ↓
Lo Low (pH 4.5-6) 2.28 10.75 -106.97 2 7 2 92 459.546 8 ↓

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Analogs ( Draw Identity 99% 90% 80% 70% )