Amino-7,8-dihydro-4H-chromenone derivatives as potential inhibitors of acetylcholinesterase and butyrylcholinesterase for Alzheimer’s disease management; in vitro and in silico study

Table 4 ADMET prediction of the synthesized 4a-m

Compd	Absorption		Distribution ^b		Metabolism ^b				Excretion	Toxicity
Compd	HIA%^a	Caco2 permeability	VDss (log L/Kg)^b	BBB permeability	CYP3A4 inhibition	CYP2D6 inhibition	CYP2C9 inhibition	CYP2C19 inhibition	Total Clearance	Oral Rat Acute Toxicity (LD₅₀)	Oral Rat Chronic Toxicity (LOAEL)	Hepatotoxicity
4a	94.967	0.485	0.279	− 0.009	No	No	No	No	0.358	2.52	1.416	No
4b	90.284	1.017	0.177	− 0.553	No	No	No	No	0.373	2.593	1.873	No
4c	93.421	0.485	0.344	− 0.474	Yes	No	Yes	Yes	− 0.297	2.655	1.7	No
4d	93.353	0.857	0.358	− 0.483	Yes	No	Yes	Yes	− 0.318	2.666	1.689	No
4e	86.268	1.115	0.554	− 0.614	No	No	No	No	0.832	2.866	0.392	No
4f	93.633	0.479	0.383	− 0.475	Yes	No	Yes	Yes	− 0.286	2.637	1.669	No
4g	93.566	0.471	0.397	− 0.484	Yes	No	Yes	Yes	− 0.307	2.647	1.659	No
4h	93.719	0.48	0.343	− 0.479	Yes	No	Yes	Yes	− 0.164	2.595	1.674	No
4i	93.719	0.48	0.343	− 0.479	Yes	No	Yes	Yes	− 0.164	2.595	1.674	No
4j	100	0.709	0.215	− 0.539	Yes	No	Yes	Yes	0.408	2.535	1.768	No
4k	99.164	0.719	0.056	− 0.736	Yes	No	Yes	Yes	0.189	2.678	1.616	No
4l	99.164	0.733	0.056	− 0.736	Yes	No	Yes	Yes	− 0.736	2.697	1.616	No
4m	99.257	0.713	0.207	− 0.703	Yes	No	Yes	Yes	− 0.155	2.752	1.578	No

^aHIA (Human Intestinal Absorption): > 80% is high and < 30% is poor; ^bVDss (steady-state volume of distribution): log L/Kg: > 0.45 is high and < − 0.15 is low

ISSN: 2661-801X