Theoretical activity prediction, structure-based design, molecular docking and pharmacokinetic studies of some maleimides against Leishmania donovani for the treatment of leishmaniasis

Bulletin of the National Research Centre

Table 14 Predicted ADMET properties of the newly designed compounds

Comp ID	Absorption	Distribution		Metabolism		Excretion	Toxicity
	HIA (%)	Log BB	Log PS	CYP-34A		Total clearance	MRTD
	HIA (%)	Log BB	Log PS	Substrate	Inhibitor	Total clearance	MRTD
N1	75.73	− 0.131	− 2.912	Yes	No	0.477	0.308
N2	94.20	0.228	− 2.09	Yes	No	0.092	0.314
N3	90.67	0.088	− 2.415	Yes	No	0.436	0.363
N4	92.07	0.051	− 2.55	Yes	No	0.811	− 0.13
N5	93.47	0.265	− 1.85	Yes	No	− 0.028	0.249
N6	75.83	− 0.784	− 2.757	Yes	No	0.568	− 0.644
N7	89.35	− 1.016	− 2.349	No	No	− 0.336	0.072
N8	95.14	0.274	− 1.541	Yes	No	− 0.062	0.225
N9	94.76	− 0.788	− 2.249	Yes	No	0.071	0.21
N10	87.67	− 1.31	− 2.46	Yes	No	0.292	− 0.202
N11	92.75	0.302	− 2.205	No	No	0.041	0.298
N12	91.33	− 1.221	− 2.092	Yes	No	0.182	− 0.031

MRTD Maximum recommended tolerated dose, HIA Human intestinal absorption, LogBB logarithmic ratio of brain to plasma drug concentration, LogPS blood–brain permeability-surface area product, CYP-34A cytochrome p450 isoform