Estimating log P with atom/fragments and water solubility with log P

摘要

An atom/fragment contribution method that predicts log P is described. Coefficient values for 150 atom/fragments and 250 correction factors have been derived from a training set of 2473 compounds. When applied to an independent validation set of 10 589 compounds, the method estimates log P with excellent accuracy (correlation coefficient r~2 of 0.943, standard deviation of 0.473, and absolute mean error of 0.354). A method that predicts water solubility from log P is also described.