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:Tab1_34
Name:3-methylhexane
Description:
Labels:
CAS:
InChi Code:InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3

Properties

logBB: The ratio of brain−blood partitioning as logBB

ValueSource or prediction
0.9

Lombardo, F.; Blake, J. F.; Curatolo, W. J. Computation of Brain−Blood Partitioning of Organic Solutes via Free Energy Calculations. J. Med. Chem. 1996, 39, 4750–4755. http://dx.doi.org/10.1021/jm960163r

0.79

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

0.8

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

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