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_9
Name:ranitidine
Description:
Labels:
CAS:
InChi Code:InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+

Properties

logBB: The ratio of brain−blood partitioning as logBB

ValueSource or prediction
-1.23

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

-0.91

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

-0.98

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

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