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:119
Name:Alaptide
Description:SMILES of Yuan Zhao was right (Mark Hall SMILES - wrong)
Labels:Plasma, in_vivo
CAS:
InChi Code:InChI=1S/C9H14N2O2/c1-6-7(12)11-9(8(13)10-6)4-2-3-5-9/h6H,2-5H2,1H3,(H,10,13)(H,11,12)

Properties

logBB: Blood-brain distribution

ValueSource or prediction
-0.26

experimental value

-0.365

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

-0.3531

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