10967/132 - QDB Compounds

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Abraham, M. H.; Ibrahim, A.; Zhao, Y.; Acree, W. E. A data base for partition of volatile organic compounds and drugs from blood/plasma/serum to brain, and an LFER analysis of the data. J. Pharm. Sci. 2006, 95, 10, 2091–2100.

Compound

ID:297
Name:Verapamil
Description:
Labels:Blood, in_vivo
CAS:
InChi Code:InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3

Properties

logBB: Blood-brain distribution

ValueSource or prediction
-0.70

experimental value

-0.116

Eq2: Model for drug-like chemicals, in vivo (Training set)

-0.0701

Eq5: Model for all chemicals, in vivo and in vitro (Training set)

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