Prediction of octanol/water partition coefficients using parameters derived from molecular structures.

Abstract

A method is presented to estimate log P values using molecular surface area, electrostatic potentials and charge transfer interactions derived from three-dimensional molecular structures. Estimated log P values for 63 small organic molecules with a variety of structures gave a correlation coefficient of 0.983 with a standard deviation of 0.260. The method is applicable to rather complex and large molecules. A striking feature of the method is that it can estimate the log P values of novel compounds to which "fragment constant approaches"have not been applicable so far.