Carvacrol and 4-IP-2-MeO-1-MB derivatives: DFT computations and drug-likeness studies

This work deals with the detailed computational investigation of carvacrol and 4-IP-2-MeO-1-MB (4-isopropyl-2-methoxy-1-methylbenzene) derivatives which include an -OCH3 functionality instead of an -OH group. Molecular orbital studies were performed at B3LYP/6-311G** level of the theory, in the gas phase. FMO analyses disclosed that CM compound would gain higher charge transfer capability in the presence of halogen. Also, the lipophilicity, water-solubility, drug-likeness, and ADMT properties were predicted to enlighten the possible bioavailability, physicochemical, and pharmacokinetic characteristics, as well as the adverse effects on both health and environment. © 2024 Bulgarian Academy of Sciences, Union of Chemists in Bulgaria.