The main target of our investigations was to identify molecular determinants that have an impact on bioavailability of 14 azole antifungal agents.

Solubility and permeability are two properties that have an effect on compounds bioavailability, which is a crucial for biological activity of drugs in humans. These two parameters are used to create the BCS – the Biopharmaceutics Classification System. It classifies active substances into four classes based on their aqueous solubility and intestinal permeability. Experimental determination of those parameters is cumbersome and frequently impossible

The parameters which describe both solubility and the tendency to cross biological membranes were calculated: the free enthalpy of solvation (∆G_solv) 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. The experimental and theoretical log P values which, as first approximation, describe lipophilicity and permeability of pharmacological substances were determined and compared to calculated factors. All these parameters define drugs properties clearly and precisely.                               

The results also serve as description of properties relevant to the 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 to propose BCS categorization for 14 antifungal drugs, as a step to improve the BCS system at the international level.

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