COMPUTER-ASSISTED COMPUTATION OF PARTITION-COEFFICIENTS FROM MOLECULAR-STRUCTURES USING FRAGMENT CONSTANTS

Log P, the logarithm of the partition coefficient between an aqueous phase and a model lipid phase (usually 1-octanol), has been shown to be highly correlated with various types of biological activities, drug-receptor interactions, drug-macromolecule interactions, and drug metabolism. A software package for calculating log P values from connection tables has been implemented and tested. The routine, named CLOGP, is based on the fragment method development by Leo and Hansch. During the development of the algorithm some revisions and extensions of the methodology have been made. Comparisons of experimental log P values and those calculated by CLOGP show good agreement. The program can be used to develop new fragment constants from observed log P values for members of a congeneric series. The program is particularly useful for calculation of log P's for large sets of compounds for structure-activity studies. © 1979, American Chemical Society. All rights reserved.