10967/132 - QDB Compounds

QsarDB Repository

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:170
Name:FFMZ
Description:Systematic name: 4H-​Imidazo[1,​5-​a]​[1,​4]​benzodiazepine-​3-​carboxylic acid, 8-​fluoro-​5,​6-​dihydro-​5-​methyl-​6-​oxo-​, 1-​fluoroethyl ester
Labels:Blood, in_vivo
CAS:
InChi Code:InChI=1S/C15H13F2N3O3/c1-8(16)23-15(22)13-12-6-19(2)14(21)10-5-9(17)3-4-11(10)20(12)7-18-13/h3-5,7-8H,6H2,1-2H3

Properties

logBB: Blood-brain distribution

ValueSource or prediction
-0.09

experimental value

-0.118

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

-0.1162

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