Molecular properties of oxyconazole and tioconazole as the criteria for their bioavailability estimation.

The use of hydration and solvatation free enthalpies (DeltaG(h), DeltaG(s)) as parameters describing water solubility and permeability of drugs was proved to be suitable quantities. The free enthalpies of hydration and solvation by water and chlorobenzene molecules at the Hartree-Fock (6-31G*) level applying PCM model were calculated for oxyconazole and tioconazole. The oxyconazole and tioconazole differ in water and chlorobenzene solubility, what is reflected in calculated DeltaG values and electrostatic potential.