Comprehensive In Silico Screening of the Antiviral Potentialities of a New Humulene Glucoside from Asteriscus hierochunticus against SARS-CoV-2

Table 4

Predicted ADMET indices for humulene-glucoside (1) and simeprevir.

Comp.	BBB penetration^a	Aqueous solubility level^b	Intestinal absorption level^c	CYP2D6 inhibition^d	Hepatotoxicity^e	PPB level^f
(1)	4	3	0	False	False	False
Simeprevir	4	2	3	False	True	True

^aBBB level, the ability to penetrate the BBB, 0 = very high, 1 = high, 2 = medium, 3 = low, 4 = very low. ^bAqueous solubility level, 1 = very low, 2 = low, 3 = good, 4 = optimal. ^cIntestinal absorption level, 0 = good, 1 = moderate, 2 = poor, 3 = very poor. ^dCYP2D6, inhibition of cytochrome P2D6, TRUE = inhibitor, FALSE = non inhibitor. ^eHepatotoxicity, TRUE = hepatotoxic, FALSE = nonhepatotoxic. ^fPBB, plasma protein binding, FALSE means less than 90%, TRUE means more than 90%.