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:303
Name:Zolantidine
Description:Systematic name: N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,3-benzothiazol-2-amine (SKB41)
Labels:Blood, in_vivo
CAS:
InChi Code:InChI=1S/C22H27N3OS/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)

Properties

logBB: Blood-brain distribution

ValueSource or prediction
0.14

experimental value

0.252

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

0.2180

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

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