CALCULATION PROCEDURES FOR MOLECULAR LIPOPHILICITY - A COMPARATIVE-STUDY

The predictive power of 14 calculation procedures for molecular lipoph ilicity is checked by comparing with reliable experimental log P value s from the literature. The database of 138 test compounds comprises 90 simple organic structures and 48 chemically heterogeneous drag molecu les (beta-blockers, class I antiarrhythmics and neuroleptics). The pre sent investigations lead us to conclude that the predictive power of t he calculation procedures is significantly better for simple organic m olecules than for chemically heterogeneous drug structures. The calcul ation procedures should be arranged in three groups with significantly differing predictive power: fragmental > atom-based > conformation-de pendent approaches.