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 (log) of 56 fluorine containing drug molecules. The solvation model based on density model computed log 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.