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_6
Name:4-[2-(Dipropylamino)ethyl]-7-hydroxy-1,3-dihydro-2H-indol-2-one
Description:Compound identifier in the article was SKF89124. This compound has in the article probably wrong prediction value (Eq.6).
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CAS:
InChi Code:InChI=1S/C16H24N2O2/c1-3-8-18(9-4-2)10-7-12-5-6-14(19)16-13(12)11-15(20)17-16/h5-6,19H,3-4,7-11H2,1-2H3,(H,17,20)

Properties

logBB: The ratio of brain−blood partitioning as logBB

ValueSource or prediction
-0.43

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.

-0.56

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)

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