Theorectical Study of Tautomerism, Physicochemical and ADMET Properties of 2-Pyridone Derivatives

Physicochemical and pharmacokinetic properties represent the fundamental properties of drugs and affect their bioavailability. In this work, these properties are calculated and used to determine the preference of selected tautomers. 2-pyridones are nitrogen-containing heterocyclics that play an important role in drug design. All the Hydroxpyridone (HPYR)/ pyridone (PYR) tautomers studied in this work are lipophilic molecules. We also conclude that HPYRs are more lipophilic (more soluble in n-octanol) than PYRs. The bioavailability of the studied compounds was determined using ADMET analysis. The results showed that most of the 2-pyridones derivatives can be used orally and do not exhibit neurotoxicity effects. We also studied the tautomerization of 2-pyridones which can be done by two possible mechanisms, the classical pathway and dimerization in different phases. The calculations were carried out in the gas phase and in solution using quantum chemistry methods.