Molecular properties of oxyconazole and tioconazole as the criteria for their bioavailability estimation
Grudzień, M.; Krakowiak, N.; Pluciński, F.; Mazurek, A.P.
Acta Poloniae Pharmaceutica 65(1): 123-124
2008
ISSN/ISBN: 0001-6837 PMID: 18536184 Document Number: 620710
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. These characteristics discriminate both compounds with respect to water solubility and permeability. It may be concluded that the DeltaG values of hydration and solvation adequately reflect the water solubility and permeability of oxyconazole and tioconazole.