Calculation Procedures for Molecular Lipophilicity: a Comparative Study

Abstract

Abstract The predictive power of 14 calculation procedures for molecular lipophilicity is checked by comparing with reliable experimental log P values from the literature. The database of 138 test compounds comprises 90 simple organic structures and 48 chemically heterogeneous drug molecules (β‐blockers, class I antiarrhythmics and neuroleptics). The present investigations lead us to conclude that the predictive power of the calculation procedures is significantly better for simple organic molecules than for chemically heterogeneous drug structures. The calculation procedures should be arranged in three groups with significantly differing predictive power: fragmental > atom‐based > conformation‐dependent approaches.