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Comparison of the octanol/water partition coefficients calculated by ClogP®, ACDlogP and KowWin® to experimentally determined values

by: Stephen G. Machatha, Samuel H. Yalkowsky
International Journal of Pharmaceutics, Vol. 294, No. 1-2. (April 2005), pp. 185-192, doi:10.1016/j.ijpharm.2005.01.023  Key: citeulike:11198823

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Abstract

The experimental octanol/water partition coefficient data, of 108 compounds from the data set [Rytting, E., Lentz, K.A., Chen, X., Qian, F., Venkatesh, S., 2004. A quantitative structure–property relationship for predicting drug solubility in PEG 400/water cosolvent systems. Pharm. Res. 21, 237–244] was compared to calculated values using the computer programs ClogP®, ACD/logPdb® and KowWin®. It was found that all the three programs have a user friendly interface but ClogP® appears to be the more accurate predictor of log Kow.


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