[Retracted] Computer-Aided Prediction and Identification of Phytochemicals as Potential Drug Candidates against MERS-CoV

Table 3

ADMET profiling of the best selected phytochemicals.

	Rosavin	Betaxanthin	Quercetin	Citromitin	Pluviatilol	Ichangin	Digitogenin	MD	Kobusinol A	Cyclocalamin
Absorption
BBB	–	+	–	–	+	+	+	+	+	+
HIA	–	+	+	+	+	+	+	+	+	+
Caco-2 permeability	–	–	–	+	+	–	–	–	+	+
PGS	NS	Substrate	NS	NS	NS	Substrate	NS	Substrate	NS	Substrate
PGI	NI	NI	NI	Inhibitor	Inhibitor	NI	NI	Inhibitor	Inhibitor	Inhibitor
ROCT	NI	NI	NI	NI	NI	NI	NI	NI	NI	NI
Metabolism
CYP3A4 substrate	Substrate	Substrate	Substrate	Substrate	NS	Substrate	Substrate	Substrate	Substrate	Substrate
CYP2C9 substrate	Substrate	NS	NS	NS	NS	NS	NS	NS	NS	NS
CYP2D6 substrate	NS	NS	NS	Substrate	Substrate	NS	NS	NS	Substrate	NS
CYP3A4 inhibition	NI	NI	Inhibitor	Inhibitor	Inhibitor	Inhibitor	NI	Inhibitor	NI	Inhibitor
CYP2C9 inhibition	NI	NI	NI	NI	Inhibitor	NI	NI	NI	Inhibitor	NI
CYP2C19 inhibition	NI	NI	NI	Inhibitor	Inhibitor	NI	NI	NI	Inhibitor	NI
CYP2D6 inhibition	NI	NI	NI	NI	Inhibitor	NI	NI	NI	NI	NI
CYP1A2 inhibition	NI	NI	Inhibitor	Inhibitor	Inhibitor	NI	NI	NI	Inhibitor	NI
Toxicity
AMES toxicity	NAT	NAT	NAT	NAT	NAT	NAT	NAT	NAT	NAT	NAT
Carcinogens	NC	NC	NC	NC	NC	NC	NC	NC	NC	NC

MD: methyl deacetylnomilinate; BBB: blood-brain barrier; HIA: human intestinal absorption; PGS: P-glycoprotein substrate; PGI: P-glycoprotein inhibitor; ROCT: renal organic cation transporter; NS: nonsubstrate; NI: noninhibitor; NAT: non-Ames toxic; NC: noncarcinogenic.