UCSF

ZINC16946808

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Substance Information

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

Popular Name: (4E,5S)-4-[hydroxy-(4-isobutoxy-3-methyl-phenyl)methylene]-5-(3-pyridyl)-1-(3-pyridylmethyl)pyrrolid (4E,5S)-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 10.38 -59.32 0 7 -1 95 456.522 8 ↓
Mid Mid (pH 6-8) 2.28 10.04 -13.02 0 7 0 89 457.53 8 ↓
Mid Mid (pH 6-8) 2.86 9.65 -11.8 1 7 0 93 457.53 8 ↓
Lo Low (pH 4.5-6) 2.86 9.98 -37.7 2 7 1 94 458.538 8 ↓
Lo Low (pH 4.5-6) 2.28 10.37 -41.61 1 7 1 91 458.538 8 ↓
Lo Low (pH 4.5-6) 2.86 10.3 -107.69 3 7 2 95 459.546 8 ↓
Lo Low (pH 4.5-6) 2.28 10.69 -115.06 2 7 2 92 459.546 8 ↓
Lo Low (pH 4.5-6) 2.28 10.37 -40.53 1 7 1 91 458.538 8 ↓
Lo Low (pH 4.5-6) 2.86 9.98 -36.02 2 7 1 94 458.538 8 ↓

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