Octanol–Water Partition Coefficients of Fluorinated Drug Molecules with Continuum Solvation Models

In
this work, we have examined the efficiency of continuum solvation
models, used with density functional theory methods, in calculating
octanol–water partition coefficients (logP) of 56 fluorine containing drug molecules. The solvation model based
on density model computed logP values that are in
good agreement with the benchmark values. The conductor-like polarizable
continuum models computed results have issues in predicting correct
trend, often with reversal of sign from benchmark. The choice of basis
set does not show significant effect, and the selection of atomic
radii affects geometry convergence during calculations.