Computational evaluation of cymenes: substituent group effect, pharmacokinetics, and drug-likeness
Bulgarian Chemical Communications, vol.57, no.3, pp.175-180, 2025 (Scopus)
- Publication Type: Article / Article
- Volume: 57 Issue: 3
- Publication Date: 2025
- Doi Number: 10.34049/bcc.57.3.gs
- Journal Name: Bulgarian Chemical Communications
- Journal Indexes: Scopus
- Page Numbers: pp.175-180
- Keywords: cymene, DFT, drug likeness, pharmacokinetics, substituent effect
- Sivas Cumhuriyet University Affiliated: Yes
Abstract
In this work, the p-cymene (CYM) and its less common isomers, ortho-and meta-cymene (OCYM and MCYM), were investigated using in silico tools to predict and elucidate the physicochemical, electronic, and pharmacokinetic properties, which would be helpful in early-stage drug-design. First, the –CH3,-NH2, and-C≡N functionalized cymenes were optimized and verified using frequency computations, at B3LYP/6-311 G** level. Then, lipophilicity, water solubility, pharmacokinetics, and drug-likeness scores of the compounds were evaluated in light of the in silico computations. FMO and MEP analyses of the dataset were performed to depict the possible reactivity directions and sites.