Objective: Atomoxetine is widely used in the treatment of attention deficit hyperactivity disorder (ADHD), offering reduced risks of adverse motor effects and chemical dependence. However, its pharmacokinetic properties and toxicological risks require further exploration. This study aimed to predict the physicochemical profile, medicinal chemistry characteristics, and ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties of atomoxetine using in silico web-based tools.

Methods: Physicochemical, medicinal chemistry, and pharmacokinetic parameters of atomoxetine were analyzed using predictive computational models. Emphasis was placed on properties that influence drug efficacy and safety, particularly in the context of ADHD treatment.

Results: In silico analyses revealed that atomoxetine may carry potential risks of hepatotoxicity, cardiotoxicity, neurotoxicity, nephrotoxicity, respiratory system toxicity, skin toxicity, and carcinogenicity. These predicted toxicological effects highlight the importance of further investigation into atomoxetine's safety, especially across diverse patient populations and varying durations of treatment.

Conclusion: The findings from this predictive study suggest that careful monitoring of atomoxetine use is warranted in clinical settings. Furthermore, additional controlled studies are needed to develop personalized dosing protocols that account for individual variability in metabolism and toxicity response, enabling a safer and more effective use of the drug.