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:284
Name:Thiopental
Description:Alternative name from original table: (Thiopentone)
Labels:Serum, in_vivo
CAS:
InChi Code:InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)

Properties

logBB: Blood-brain distribution

ValueSource or prediction
-0.14

experimental value

0.199

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

0.1893

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

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