Predicted Pharmacokinetic Properties of Botanical Constituents

Conference: SOT
Software: ADMET Predictor®
Division: Simulations Plus


Botanicals are used as traditional medicines, natural health products, and dietary supplements globally. Due to the complexity and variability in chemical constituents, safety testing for botanicals is challenging. Pharmacokinetic (PK) simulations predict the internal concentration, e.g., plasma concentration, of a specific dose of a botanical constituent. The estimated internal concentration can then be used to assess safety. Thirteen (13) botanicals were obtained, and analytical methods were used to identify the chemical constituents. Ninety-five (95) constituents were identified, their daily dose was estimated, and used in physiologically based pharmacokinetic (PBPK) simulations. Input parameters, e.g., solubility, pKa, etc. were estimated by machine learning models.

By Michael Lawless, Michelle Embry, Miao Li, Kiara Fairman, Connie Mitchell, and Yitong Liu

Presented at SOT 62nd Annual Meeting and ToxExpo March 19-23, 2023