A New Atom-Additive Method for Calculating Partition Coefficients

Renxiao Wang, Ying Fu, Luhua Lai
1997 Journal of chemical information and computer sciences  
A new method is presented for the calculation of partition coefficients of solutes in octanol/water. Our algorithm, XLOGP, is based on the summation of atomic contributions and includes correction factors for some intramolecular interactions. Using this method, we calculate the log P of 1831 organic compounds and analyze the derived parameters by multivariate regression to generate the final model. The correlation coefficient for fitting this training database is 0.968, and the standard
more » ... he standard deviation is 0.37. The result shows that our method for log P estimation is applicable to quantitative structure-activity relationship studies and gives better results than other more complicated atom-additive methods.
doi:10.1021/ci960169p fatcat:5v3gpn2q4vduhn3mjcnhnxhife