Design, synthesis, and molecular dynamics simulation studies of some novel kojic acid fused 2-amino-3-cyano-4H-pyran derivatives as tyrosinase inhibitors

Table 3 ADMET^a prediction of the synthesized compounds 6b, 6d, 6g, 6h, and 6i

Compd	Absorption		Distribution ^b	Metabolism ^b				Excretion ^b	Toxicity^b
Compd	HIA%	Skin permeability (logKp)	VDss (log L/Kg)	CYP3A4 inhibition	CYP2C9 inhibition	CYP2C19 inhibition	CYP2D6 inhibition	Renal OCT2 substrate	AMES toxicity	Skin Sensitization	hERG1 inhibitor
6b	89.92	− 2.74	0.127	Yes	Yes	No	No	No	No	No	No
6d	87.38	− 2.75	0.224	Yes	Yes	Yes	No	Yes	No	No	No
6g	92.78	− 2.74	0.076	Yes	Yes	No	No	No	No	No	No
6h	90.64	− 2.75	–	–	–	–	–	–	–	–	–
6i	90.38	− 2.75	–	–	–	–	–	–	–	–	–

^aHIA (Human Intestinal Absorption): > 80% is high and < 30% is poor; VDss (steady-state volume of distribution): log L/Kg: > 0.45 is high and < − 0.15 is low. A compound is considered to have low skin permeability if it has a logKp > − 2.5. PkCSM and SwissADME online servers calculated all data. ^bThe software could not predict parameters for these compounds (−)

ISSN: 2661-801X