UCSF

ZINC06909177

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 2nd, 2006 31 No

Popular Name: 4-(benzo[1,3]dioxol-5-yl-hydroxy-methylene)-5-(3-pyridyl)-1-(3-pyridylmethyl)pyrrolidine-2,3-dione 4-(benzo[1,3]dioxol-5-yl-hydroxy…

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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) 1.19 7.37 -56.71 0 8 -1 105 414.397 5 ↓
Mid Mid (pH 6-8) 1.19 6.02 -13.9 1 8 0 102 415.405 5 ↓
Mid Mid (pH 6-8) 0.61 6.35 -16.98 0 8 0 99 415.405 5 ↓
Lo Low (pH 4.5-6) 0.61 6.95 -111.35 2 8 2 101 417.421 5 ↓
Lo Low (pH 4.5-6) 1.19 6.61 -102.88 3 8 2 104 417.421 5 ↓
Lo Low (pH 4.5-6) 0.61 6.67 -52.95 1 8 1 100 416.413 5 ↓
Lo Low (pH 4.5-6) 1.19 6.33 -44.79 2 8 1 103 416.413 5 ↓
Lo Low (pH 4.5-6) 0.61 6.63 -41.92 1 8 1 100 416.413 5 ↓
Lo Low (pH 4.5-6) 1.19 6.3 -38.66 2 8 1 103 416.413 5 ↓

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