10967/199 - QDB Compounds

QsarDB Repository

Clark, D. E. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood–brain barrier penetration. J. Pharm. Sci. 1999, 88, 815–821.

Compound

ID:Tab2_5
Name:Imidazo[1,2-a]pyridine-2-ethanamine
Description:Compound identifier in the article was Y-G20
Labels:
CAS:
InChi Code:InChI=1S/C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2

Properties

logBB: The ratio of brain−blood partitioning as logBB

ValueSource or prediction
-1.4

Abraham, M.; Chadha, H.; Mitchell, R. Hydrogen-bonding. Part 36. Determination of blood brain distribution using octanol-water partition coefficients. Drug Des. Discovery 1995, 13, 123—131.

-0.53

Eq.6: Model with PSA and ClogP (DEC-I) (Test set 1)

-0.4

Eq.7: Model with PSA and MlogP (DEC-II) (Test set 1)

Links to External Resources