UCSF

ZINC09360736

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 23rd, 2007 33 No

Popular Name: 3-hydroxy-4-(4-isobutoxybenzoyl)-5-(3-pyridinyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2H-pyrrol-2-one 3-hydroxy-4-(4-isobutoxybenzoyl)…

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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 9.61 -64.07 0 7 -1 95 442.495 8 ↓
Mid Mid (pH 6-8) 1.90 -0.45 -14.62 0 7 0 89 443.503 8 ↓
Mid Mid (pH 6-8) 2.93 9.97 -17.99 1 7 0 93 443.503 7 ↓
Lo Low (pH 4.5-6) 2.93 10.54 -97.05 3 7 2 95 445.519 7 ↓
Lo Low (pH 4.5-6) 2.93 10.25 -47.08 2 7 1 94 444.511 7 ↓
Lo Low (pH 4.5-6) 2.93 10.26 -53.03 2 7 1 94 444.511 7 ↓
Lo Low (pH 4.5-6) 1.90 -0.34 -43.67 1 7 1 90 444.511 8 ↓
Lo Low (pH 4.5-6) 1.90 -0.34 -53.99 1 7 1 90 444.511 8 ↓
Lo Low (pH 4.5-6) 1.90 -0.23 -98.69 2 7 2 91 445.519 8 ↓

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