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

Abstract

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 10589 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.

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Correspondence to William M. Meylan.

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Meylan, W.M., Howard, P.H. Estimating log P with atom/fragments and water solubility with log P. Perspectives in Drug Discovery and Design 19, 67–84 (2000). https://doi.org/10.1023/A:1008715521862

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  • estimation
  • log P
  • octanol–water
  • water solubility