Comparison of the octanol/water partition coefficients calculated by ClogP((R)), ACDlogP and KowWin((R)) to experimentally determined values.

摘要

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((R)), ACD/logPdb((R)) and KowWin((R)). It was found that all the three programs have a user friendly interface but ClogP((R)) appears to be the more accurate predictor of logK(ow).