Table 5 ADME properties of potential compound predicted by SwissADME.

Compounds	ACE	HYP	ISO	CAG	ORO	CGA
Physicochemical properties
Formula	C₂₉H₃₆O₁₅	C₂₁H₂₀O₁₂	C₂₁H₂₀O₁₂	C₂₆H₂₈O₁₃	C₂₂H₂₀O₁₁	C₂₆H₂₈O₁₃
Num. heavy atoms	44	33	33	39	33	39
Num. arom. heavy atoms	12	16	16	16	16	16
Fraction Csp3	0.48	0.29	0.29	0.42	0.27	0.42
Num. rotatable bonds	11	4	4	4	5	4
Num. H-bond acceptors	15	12	12	13	11	13
Num. H-bond donors	9	8	8	9	5	9
Molar refractivity	148.42	110.16	110.16	131.24	111.19	131.24
TPSA	245.29 Å²	210.51 Å²	210.51 Å²	230.74 Å²	176.12 Å²	230.74 Å²
Lipophilicity
Log P_o/w (iLOGP)	2.15	1.45	0.94	1.90	1.84	1.97
Log P_o/w (XLOGP3)	− 0.50	0.36	0.36	− 1.83	1.44	− 1.83
Log P_o/w (WLOGP)	− 1.12	− 0.54	− 0.54	− 2.11	0.45	− 2.11
Log P_o/w (MLOGP)	− 2.37	− 2.59	− 2.59	− 3.49	− 1.42	− 3.49
Log P_o/w (SILICOS-IT)	− 1.14	− 0.59	− 0.59	− 0.85	0.44	− 0.85
Consensus Log P_o/w	− 0.60	− 0.38	− 0.48	− 1.28	0.55	− 1.26
Water solubility
Log S (ESOL)	− 2.87	− 3.04	− 3.04	− 2.13	− 3.63	− 2.13
Log S (Ali)	− 4.18	− 4.35	− 4.35	− 2.50	− 4.74	− 2.50
Log S (SILICOS-IT)	− 0.22	− 1.51	− 1.51	− 1.31	− 2.91	− 1.31
Pharmacokinetics
GI absorption	Low	Low	Low	Low	Low	Low
BBB permeant	No	No	No	No	No	No
P-gp substrate	Yes	No	No	Yes	Yes	Yes
CYP1A2 inhibitor	No	No	No	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	No	No	No
Log K_p (skin permeation)	− 10.46 cm/s	− 8.88 cm/s	− 8.88 cm/s	− 10.95 cm/s	− 8.09 cm/s	− 10.95 cm/s

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