The exploration of pharmacokinetic and toxicological properties of phytochemicals within traditional medicinal plants like Allium sativum (garlic) is crucial for their potential therapeutic application. The complex nature of phytochemical interactions necessitates advanced predictive analysis to optimize safety and efficacy. Objective: This study aims to predict the ADME (absorption, distribution, metabolism, and excretion) properties and toxicological profiles of key phytochemicals in Allium sativum using the Swiss ADME and ProTox-II tools. Method: Using canonical SMILES notations of compounds identified from Allium sativum, the Swiss ADME tool predicted pharmacokinetic properties, while ProTox-II provided insights into potential toxicities. Parameters analyzed included lipophilicity, solubility, blood-brain barrier permeability, carcinogenicity, and involvement in stress response pathways. Results: Notable findings include the ability of alliin and diallyl disulphide to easily cross the blood-brain barrier. All examined compounds adhere to Lipinski’s Rule of Five, suggesting good oral bioavailability. Ajoene and several diallyl compounds meet Muegge’s criteria, indicating favorable pharmacological properties. However, diallyl disulphide, diallyl trisulphide, and diallyl sulphide are classified under varying classes of carcinogenic potential (III, III, and V, respectively). Stress response pathway activation was observed with diallyl disulphide, diallyl trisulphide, and diallyl tetrasulphide, specifically influencing the phosphoprotein p53. S-allylcysteine showed the highest solubility ([log S (E sol)] = 0.79), and diallyltetrasulphide exhibited the highest lipophilicity (2.8). The average bioavailability score across the compounds was 0.55. Molecular weight variations were significant, with diallyl tetrasulphide having the highest (210.40 g/mol) and allyl methyl sulphide the lowest (88.17 g/mol). Ajoene contained the highest number of rotatable bonds (8), indicating structural flexibility. Conclusion: The study effectively utilizes in silico tools to delineate the ADME and toxicological profiles of Allium sativum phytochemicals, highlighting their potential in drug development. While offering promising pharmacokinetic attributes, some compounds exhibit significant toxicological risks that must be mitigated in drug design