Table 1.

In silico pharmacokinetic and toxicological properties of the most active chalcones derivatives against LiARG (LC32, LC39, and LC41) and miltefosine.

Drug/Chalcones	ADMET predictor
	Pharmacokinetic properties			Toxicological endpoints
	CYP inhibition	CYP substrate	Rule of 5	hERG inhibitor	Hepatotoxic	Mutagenic	Carcinogenic	Acute toxicity in rats
LC32	1A2, 2C19 3A4	1A2, 2A6, 2B6, 2C8, 2C9, 2C19, 2D6, 3A4	Yes	Yes	No	No	NoR,M	726.79
LC39	1A2, 2C19, 3A4-	1A2, 2A6, 2B6, 2C9, 2C19, 2D6, 2E1. 3A4	Yes	No	No	Yes	NoR,M	1,568.17
LC41	1A2,3A4	1A2,2A6, 2B6, 2C9, 2D6, 2E1, 3A4	Yes	No	No	Yes	NoR,M	2,374.28
Miltefosine	–	–	Yes	No	No	No	NoR,M	855.10

R: rats; M: mice.