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:171
Name:Flumazenil
Description:
Labels:Blood, in_vivo
CAS:
InChi Code:InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3

Properties

logBB: Blood-brain distribution

ValueSource or prediction
-0.29

experimental value

-0.151

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

-0.1518

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

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