In Silico Evaluation of Drug-Likeness and ADME Properties of Parkia timoriana Phytochemicals for Potential Therapeutic Applications

Parkia timoriana, known locally as “Kedawung”, has long been used in traditional medicine and is recognized for potential therapeutic effects. This study aimed to evaluate the pharmacokinetic profiles and target interactions of three dominant seed-derived compounds—Oleic Acid, 1H-Imidazole, 2- (diethoxy methyl), and Methyl Stearate—through in silico approaches. Canonical SMILES data were retrieved from PubChem and analyzed using Swiss ADME and Swiss Target Prediction. All three compounds exhibited favorable molecular weights and TPSA values within the optimal range for passive absorption. 1H-imidazole showed the best overall profile, including blood–brain barrier permeability, low skin penetration, and no CYP450 inhibition. BOILED-Egg modeling and bioavailability scores further confirmed its high drug-likeness potential. Target prediction revealed Oleic Acid and Methyl Stearate interacted predominantly with fatty acid-binding proteins, indicating potential in metabolic disorders. While 1H-imidazole was predicted to interact with carbonic anhydrase isoforms, especially CA9, associated with cancer metabolism. These findings highlight the pharmacological relevance of P. timoriana metabolites and support further development of these compounds as drug candidates. Keywords: Parkia timoriana, Swiss ADME, Swiss Target Prediction, therapeutic, drug candidates