Patent ID: 11682473

Abstract:
The present disclosure relates to a method for predicting the permeability of a stratum corneum lipid matrix to a compound. The method includes providing a model of the stratum corneum lipid matrix including ceramides, free fatty acids, cholesterol and water. The model includes 25-45% total ceramides, based on the molar concentration of all components except water, whereof more than 90% are in extended configuration, and wherein 0-30% of the total ceramides are O-acyl ceramides and 100-70% of the total ceramides are non-O-acyl ceramides. The model also includes 25-45% fatty acid and 25-40% of cholesterol, wherein 1-40% of the cholesterol is located by the fatty acid moeity of the ceramides, and 0.2-6 water molecules per ceramide molecule. The method includes providing molecular designators of the compound and calculating, via means of computer simulations, the predicted permeability using the model and the molecular designators.