Table 3.

ADMET properties of co-crystal ligand and top-five NPACT compounds computed using SwissADME webserver

Molecule	4,9-O′-diacetyl sialic acid	3,4,5-Trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one	Oridonin	Silymarin	Spirosolane	Withanolide D
ESOL solubility (mg/ml)	1.24e+02 mg/ml	5.06E−02	2.58E+00	3.46E−02	1.95E−05	1.21E−02
GI absorption	Low	Low	High	Low	High	High
BBB permeant	No	No	High	Low	Yes	No
Pgp substrate	Yes	No	No	No	No	Yes
CYP1A2 inhibitor	No	No	Yes	No	No	No
CYP2C19 inhibitor	No	No	No	No	No	No
CYP2C9 inhibitor	No	No	No	No	No	No
CYP2D6 inhibitor	No	No	No	No	No	No
CYP3A4 inhibitor	No	No	No	Yes	No	No
Log Kp (cm/s)		− 9.19	− 8.47	− 7.89	− 3.12	− 6.96