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Obesity is a chronic condition of excess body fat accumulated which can interference healthy. Indonesian prevalence of obesity at the 2018 is 31,0% and can increase every year. Obesity caused by excess calories and sugar which affect high 11β-HSD1 activity in sugar metabolism regulated by glucocorticoids, however that activity can be inhibited by providing a 11β-HSD1 inhibitor. Alliin, allicin, and ajoene from single bulb garlic (Allium sativum) is indicated able to inhibit 11β-HSD1. The aim of the research is predict alliin, allicin, and ajoene as 11β-HSD1 inhibitor for obesity drugs candidate using in silico method. The research performed with physicochemical properties analyze, PA test, pharmacokinetics test and molecular docking of alliin, allicin, ajoene and control drug BVT-2733. The results showed that alliin, allicin, and ajoene have a good oral bioavailability, antioxidant potential, lipoprotein disorders treatment, and lipid metabolism regulator. Based on pharmacokinetics test absorption, distribution and excretion is high and the toxicity is low. The molecular docking show the same binding site and amino acid residue with control drug BVT-2733, the type of bond formed is a hydrogen and hydrophobic bond. The conclusion showed that single bulb garlic has potential to be an oral drug candidate for treating obesity.