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:320
Name:BBCPD23
Description:Systematic name: N-(3-(3-(1-Piperidinylmethyl)phenoxy)propyl)-2-pyridinamine
Labels:Blood, in_vivo
CAS:
InChi Code:InChI=1S/C20H27N3O/c1-4-13-23(14-5-1)17-18-8-6-9-19(16-18)24-15-7-12-22-20-10-2-3-11-21-20/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,21,22)

Properties

logBB: Blood-brain distribution

ValueSource or prediction
0.69

experimental value

0.410

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

0.3993

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