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:272
Name:SKB37
Description:Systematic name: N-{3-[3-(1-Piperidinylmethyl)phenoxy]propyl}-1,3-thiazol-2-amine
Labels:Blood, in_vivo
CAS:
InChi Code:InChI=1S/C18H25N3OS/c1-2-10-21(11-3-1)15-16-6-4-7-17(14-16)22-12-5-8-19-18-20-9-13-23-18/h4,6-7,9,13-14H,1-3,5,8,10-12,15H2,(H,19,20)

Properties

logBB: Blood-brain distribution

ValueSource or prediction
0.44

experimental value

0.057

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

0.0466

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