Systematic Analysis of Chemical Constituents, Pharmacokinetic Properties, and Toxicity Risks of Lithocarpus litseifolius (Hance) Chun: A Computational Study

Objective: Lithocarpus litseifolius (Hance) Chun is a valuable medicinal and edible plant with multiple pharmacological activities. This study systematically reviews its chemical constituents and evaluates their drug-likeness, pharmacokinetic properties, and toxicity risks to provide evidence for its application and development.Methods: A comprehensive literature search was performed using the keyword "Lithocarpus litseifolius (Hance) Chun" to identify flavonoids, polyphenols, and triterpenoids. The Simplified Molecular Input Line Entry System (SMILES) structures were retrieved from PubChem. Pharmacokinetic parameters were predicted using SwissADME, including Lipinski's rule of five, ESOL solubility, oral bioavailability (BA), gastrointestinal (GI) absorption, log skin permeability coefficient (log Kp), and P-glycoprotein substrate (P-gp S) status. PAINS and Brenk structural alerts were assessed for toxicity screening. Target prediction was conducted using SwissTargetPrediction (Homo sapiens, probability > 0).Results: A total of 40 flavonoids, 6 polyphenols, and 14 triterpenoids were identified. After excluding compounds without explicit SMILES structures, 34 flavonoids, 6 polyphenols, and 8 triterpenoids were retained for analysis. Among these 48 compounds, 23 satisfied the criteria of violating ≤ 1 Lipinski rule and having BA ≥ 30%. Additionally, 22 compounds (45.8%) had neither PAINS nor Brenk alerts, while 12 compounds (25.0%) exhibited both alerts, with 3 compounds containing ≥ 2 Brenk fragments.Conclusion: L. litseifolius demonstrates favorable drug-likeness and low toxicity risk. However, compounds with dual PAINS/Brenk alerts require structural optimization or exclusion. This computational analysis provides a foundation for further pharmacological development and clinical application of L. litseifolius constituents.