Table 7.

Pharmacokinetic properties of top ten ligands with high binding energies.

S. No		Compound	GI absorption	BBB permeation	Caco-2 permeability	P-glycoprotein substrate	P-glycoprotein inhibitor	Subcellular localization	CYP1A2 inhibitor	CYP2C19 inhibitor	CYP2C9 inhibitor	CYP2D6 inhibitor	CYP3A4 inhibitor	Log KpSkin permeation (cm/s)
1	Theaflavin-3-3′- digallate		Yes	No	No	No	Yes	Mitochondria	No	No	No	No	No	−9.31
2	Rutin		Yes	No	No	No	No	Mitochondria	No	No	No	No	No	−10.26
3	Hypericin		Yes	No	No	No	No	Mitochondria	Yes	Yes	Yes	No	Yes	−5.32
4	Robustaflavone		Yes	No	No	No	Yes	Mitochondria	Yes	Yes	Yes	No	Yes	−6.01
5	(-)-Solenolide A		Yes	Yes	No	Yes	Yes	Mitochondria	No	No	No	No	No	−7.32
6	Rhusflavone		Yes	No	No	No	Yes	Mitochondria	Yes	Yes	Yes	No	Yes	−6.42
7	Ginkgetin		Yes	No	No	No	Yes	Mitochondria	Yes	Yes	Yes	No	Yes	−5.72
8	Rhinacanthin E		Yes	Yes	Yes	No	Yes	Mitochondria	Yes	Yes	Yes	No	Yes	−6.45
9	Sorbarin		Yes	No	No	No	No	Mitochondria	No	No	No	No	No	−8.22
10	Betulinic acid		Yes	No	No	No	No	Mitochondria	No	No	No	No	No	−3.26