Table 6.

ADMET properties of the best-performed bioactive compounds

	Urs-12-en-28-oic,3-hydroxy-methylester (E)	α-D-glucopyranoside O-α–D-glucopyranosyl-(1fwdarw3)-β-D-fructofuranosyl (S)	betulinic acid (X)
Physicochemical properties
Formula	C31H50O3	C18H32O16	C30H48O3
Molecular weight	472.74 g/mol	504.44 g/mol	456.70 g/mol
No.of heavy atoms	34	34	33
No. of rotatable bonds	2	8	2
H.bonds acceptor	3	16	3
H.bond donor	1	11	2
TPSA	46.53 Å2	268.68 Å2	57.53 Å2
Pharmacokinetics
GI absorption	Low	Low	Low
BBB permeant	No	No	No
P-gp substrate	No	Yes	No
CYP2C19 inhibitor	No	No	No
CYP2C9 inhibitor	No	No	Yes
CYP2D6 inhibitor	No	No	No
CYP3A4 inhibitor	No	No	No
Log Kp (skin permeation)	-3.08	-13.53 cm/s	-3.26 cm/s
Druglikeness
Lipinski	Yes	No	Yes
Ghose	No	No	No
Veber	Yes	No	Yes
Muegge	No	No	No
Bioavailability score	0.55	0.17	0.85
Synthetic accessibility	5.54	6.28	5.63
Lipophilicity
Log Po/w (iLOGP)	4.64	1.41	3.83
Log Po/w (XLOGP3)	8.60	-5.85	8.21
Log Po/w (WLOGP)	7.26	-7.57	7.09
Log Po/w (MLOGP)	6.12	-6.56	5.82
Log Po/w (SILICOS-IT)	6.02	-5.93	5.75
Consensus Log Po/w	6.53	-4.90	6.14