UCSF

ZINC09359780

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Substance Information

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

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

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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) 2.80 9.82 -63.19 0 7 -1 95 442.495 9 ↓
Mid Mid (pH 6-8) 3.24 8.95 -17.54 1 7 0 93 443.503 8 ↓
Mid Mid (pH 6-8) 2.21 -0.92 -15.25 0 7 0 89 443.503 9 ↓
Lo Low (pH 4.5-6) 3.24 9.23 -39.99 2 7 1 94 444.511 8 ↓
Lo Low (pH 4.5-6) 3.24 9.26 -58.91 2 7 1 94 444.511 8 ↓
Lo Low (pH 4.5-6) 3.24 9.54 -116.57 3 7 2 95 445.519 8 ↓
Lo Low (pH 4.5-6) 2.21 -0.81 -39.95 1 7 1 90 444.511 9 ↓
Lo Low (pH 4.5-6) 2.21 -0.8 -49.25 1 7 1 90 444.511 9 ↓
Lo Low (pH 4.5-6) 2.21 -0.69 -107.34 2 7 2 91 445.519 9 ↓

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