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:135
Name:BMSP
Description:Systematic name: 1-(4-bromophenyl)-3-methyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one
Labels:Blood, in_vivo
CAS:
InChi Code:InChI=1S/C24H27BrFN3O2/c1-27-17-29(21-10-6-19(25)7-11-21)24(23(27)31)12-15-28(16-13-24)14-2-3-22(30)18-4-8-20(26)9-5-18/h4-11H,2-3,12-17H2,1H3

Properties

logBB: Blood-brain distribution

ValueSource or prediction
-0.55

experimental value

-0.209

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

-0.2078

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