Table 3.

In silico ADMET profile of AGO compounds.

Entry	Isocnidilide	β-Selinene	Senkyunolide	Phytyl Acetate	3-Butylphthalide	Dihydroagarofuran	Kessane	Caryophyllene	Ligustilide
Rt	21.60	16.14	21.44	23.82	19.92	16.21	17.12	14.52	21.74
Area (82%)	40.1	8.5	8.5	5.4	5.4	5.1	4.7	2.4	1.9
Mol wt g/mol	194.27	204.35	192.25	338.57	190.24	222.37	222.37	204.35	190.24
TPSA*	26.30 Å2	0.00 Å2	26.30 Å2	26.30 Å2	26.30 Å2	9.23 Å2	9.23 Å2	0.00 Å2	26.30 Å2
Consensus * Log Po/w	2.87	4.50	2.71	6.67	2.81	3.80	3.68	4.24	2.75
Water Solubility *	Soluble	Soluble	Soluble	Poorly soluble	Soluble	Soluble	Soluble	Soluble	Soluble
GI absorption **	High	Low	High	low	High	High	High	Low	High
BBB permeant **	Yes	no	Yes	no	yes	yes	yes	no	yes
P-gp substrate **	no	no	no	yes	no	no	no	no	no
CYP1A2 inhibitor **	no	no	no	no	yes	no	no	no	yes
CYP2C19 inhibitor **	no	Yes	no	no	no	no	no	yes	no
CYP2C9 inhibitor **	Yes	Yes	no	yes	no	yes	no	yes	no
CYP2D6 inhibitor **	no	no	no	no	no	no	no	no	no
CYP3A4 inhibitor **	no	no	no	no	no	no	no	no	no
Lipinski ***	yes	yes	yes	yes	yes	yes	yes	yes	yes
Bioavailability Score ***	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55
PASS (Pa > Pi)
Anti-inflammatory	0.71 > 0.01	0.76 > 0.01	0.42 > 0.08	0.6 > 0.03	0.49 > 0.06	0.3 > 0.15	0.27 > 0.12	0.74 > 0.01	0.38 > 0.02
Antibacterial	0.32 > 0.05	0.34 > 0.04	0.42 > 0.02	0.42 > 0.03	0.39 > 0.03	0.29 > 0.06	0.4 > 0.03	0.44 > 0.02	0.3 > 0.06
Antifungal	0.5 > 0.03	0.53 > 0.02	0.51 > 0.02	0.61 > 0.01	0.42 > 0.06	0.31 > 0.08	0.33 > 0.07	0.58 > 0.02	0.29 > 0.08
Antioxidant	0.46 > 0.06	0.12 > 0.12	0.22 > 0.04	0.48 > 0.01	0.20 > 0.05	-	0.13 > 0.12	0.17 > 0.07	0.14 > 0.10

Lipophilicity *, Pharmacokinetics and toxicity **, Drug Likeness ***.