10967/199 - QDB Compounds

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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_1
Name:betahistine
Description:Compound identifier in the article was Y-G14
Labels:
CAS:
InChi Code:InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3

Properties

logBB: The ratio of brain−blood partitioning as logBB

ValueSource or prediction
-0.3

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.

-0.3

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

-0.18

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

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