A simple, predictive, structure-based skin permeability model

By an extension of our simple, molecular size-based model recently develope d to describe octanol-water partition coefficients, we were able to obtain an entirely structure-based model that seems well suited to describe human skin permeability data. The corresponding equations not only eliminate the physicochemical interrelatedness of the parameters of the original Potts & Guy approach that was obtained from similar considerations, but also mainta in its elegant simplicity and are consistent with a basic physicochemical m odel of the related phenomena. As the new model is structure based and full y computerized, it allows direct estimation of skin permeability for any mo lecule of known structure without the need to obtain octanol-water partitio n coefficients or other experimental data.