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:174
Name:Fluoromisonidazole
Description:Name and SMILES did not match. SMILES changed (hint: excess of -C-O-). Same as compound 203.
Labels:Blood, in_vivo
CAS:
InChi Code:InChI=1S/C6H8FN3O3/c7-3-5(11)4-9-2-1-8-6(9)10(12)13/h1-2,5,11H,3-4H2

Properties

logBB: Blood-brain distribution

ValueSource or prediction
-0.01

experimental value

-0.552

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

-0.5300

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