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:318
Name:BBCPD21
Description:Systematic name: N-(3-(3-(1-Piperidinylmethyl)phenoxy)propyl)benzamide
Labels:Blood, in_vivo
CAS:
InChi Code:InChI=1S/C22H28N2O2/c25-22(20-10-3-1-4-11-20)23-13-8-16-26-21-12-7-9-19(17-21)18-24-14-5-2-6-15-24/h1,3-4,7,9-12,17H,2,5-6,8,13-16,18H2,(H,23,25)

Properties

logBB: Blood-brain distribution

ValueSource or prediction
-0.24

experimental value

-0.001

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

0.0004

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