Table 3.

Predicted pharmacokinetics properties for druglikeliness of top ranked ligands.

Compound Name	Aqueous Solubility	Solubility class	BBB permeant	CYP2D6 inhibitor	P Glycoprotein substrate	GI absorption
Andrographolide	−3.18	Soluble	No	No	Yes	High
Hydro andrographolide	−3	Soluble	No	No	Yes	High
Iso andrographolide	−3.35	Soluble	No	Yes	Yes	High
Neo andrographolide	−4.01	Moderately soluble	No	No	Yes	High
Oxo andrographolide	−2.79	Soluble	No	No	Yes	High
Mulberroside A	−2.53	Soluble	No	No	No	High
Mulberroside C	−3.79	Soluble	No	No	No	Low
Mulberroside E	−2.66	Soluble	No	No	No	Low
Mulberroside F	−2.73	Soluble	No	No	Yes	Low
Mimusopic acid	−5.91	Moderately soluble	No	No	No	High
Nimbolide	−3.94	Soluble	No	No	Yes	High
Emblicanin A	−5.63	Moderately soluble	No	No	Yes	Low
Punigluconin	−5.17	Moderately soluble	No	No	Yes	Low
Chebulic acid	−1.39	Soluble	No	No	No	Low
Anolignan A	−5.17	Moderately soluble	Yes	Yes	No	High
Anolignan B	−5.07	Moderately soluble	Yes	Yes	No	High
Anolignan C	−4.28	Moderately soluble	Yes	Yes	Yes	High