The main target of Biopharmaceutic Classification System (BCS) is to identify molecular determinants that have an impact on bioavailability of studied agents. Solubility and permeability are two properties that have an effect on compounds bioavailability which is the most important for biological activity of drugs in humans. Experimental determination of those parameters is cumbersome and frequently impossible. Therefore we calculated for selected active ingredients the parameters which describe both solubility and the tendency to cross biological membranes. The free enthalpy of solvation (∆Gsolv) in water and organic solvents (e.g. chloroform or chlorobenzene)  and electrostatic potential range give valuable information on solubility, polarity, lipophilicity of compounds and explain solute-solvent interaction phenomena. Moreover we determined and compared experimental and theoretical log P values which, as first approximation, describe lipophilicity and permeability of pharmacological substances.
The results also usefully serve as description of properties relevant to Biopharmaceutics Classification System (BCS) and seem to be promising tool for fast and clear classification of chemical substances within BCS. Characteristics, like solubility and permeability are considered when active substances are classified into group I-IV. We managed, as an example, to propose BCS categorization for antifungal drugs, as a step to improve the BCS system at the international level.

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