Table 3.

The ADME profiles of the 51 phytochemicals that showed antioxidant, anti-inflammatory, and antibacterial activities in the PASS program.

Peak No.	Compounds name	Compound CID	Canonical SMILES	Absorption				Distribution		Metabolism						Excretion
										CYP450 inhibitor			CYP450 substrate
				HIA	HOB	p-glycoprotein inhibitor	p-glycoprotein substrate	BBB penetration	PPB (%)	CYP4502C9	CYP4502D6	CYP4503A4	CYP4502C9	CYP4502D6	CYP4503A4	Renal clearance (ml/min/kg)
3	1,1-Cyclohexanedimethanol	250594	C1CCC(CC1)(CO)CO	+	+	NI	NS	−	19.524	NI	NI	NI	NS	NS	NS	6.556 (Moderate)
6	4-Cyclopentene-1,3-dione	70258	C1C(=O)C]CC1=O	+	+	NI	NS	−	57.697	NI	NI	NI	NS	NS	NS	8.913 (Moderate)
11	O-Xylene	7237	CC1=CC]CC]C1C	+	+	NI	NS	−	89.002	NI	NI	NI	NS	NS	NS	10.483 (Moderate)
12	1,3,5,7-Cyclooctatetraene	637866	C1=CC]CC]CC]C1	+	+	NI	NS	−	84.437	NI	NI	NI	NS	NS	NS	2.413 (Low)
13	2-Furanone	10341	C1C]CC(=O)O1	+	+	NI	NS	−	79.219	NI	NI	NI	NS	NS	NS	14.220 (Moderate)
14	2,6,6-Trimethylbicyclo [3.1.1] heptane-3-ol or Isopinocampheol or 3-Pinanol	99038	CC1C2CC(C2(C)C)CC1O	+	+	NI	NS	−	54.637	NI	NI	NI	NS	NS	NS	15.208 (High)
17	5-Methylfuran-2-carbaldehyde or 5-Methyl furfural	12097	CC1=CC]C(O1)C]O	+	+	NI	NS	−	70.804	NI	NI	NI	NS	NS	NS	6.582 (Moderate)
18	3-Hydroperoxyhexane or 3-Hexyl hydroperoxide	141085	CCCC(CC)OO	+	+	NI	NS	−	59.289	NI	NI	NI	NS	NS	NS	8.870 (Moderate)
23	3-Methoxy-2- (methoxymethyl)-2-methylpropan-1-ol	542357	CC(CO)(COC)COC	+	+	NI	NS	−	11.982	NI	NI	NI	NS	NS	NS	5.628 (Moderate)
25	5-(2-Ethyl-1,3,2-dioxaborolan-4-yl)-3,4-dihydroxyfuran-2(5H)-one	54685836	B1(OCC(O1)C2C(=C(C(=O)O2)O)O)CC	+	+	NI	NS	−	85.147	NI	NI	NI	NS	NS	NS	11.526 (Moderate)
28	Benzyl alcohol	244	C1=CC]C(C]C1)CO	+	+	NI	NS	−	51.396	NI	NI	NI	NS	NS	NS	9.037 (Moderate)
32	2,3,4,6,7,8-Hexahydropyrrolo[1,2-a]pyrimidine	76349	C1CC2 = NCCCN2C1	+	+	NI	NS	−	45.148	NI	NI	NI	NS	NS	NS	12.065 (Moderate)
35	3-(Hydroxy-phenyl-methyl)-2,3-dimethyl-octan-4-one	559104	CCCCC(=O)C(C)(C(C)C)C(C1=CC]CC]C1)O	+	+	NI	NS	−	91.190	NI	NI	NI	NS	NS	NS	10.550 (Moderate)
37	Phenylethyl alcohol	6054	C1=CC]C(C]C1)CCO	+	+	NI	NS	−	53.125	NI	NI	NI	NS	S	NS	10.085 (Moderate)
42	5-(Hydroxymethyl)furan-2-carbaldehyde or 5-hydroxymethylfurfural	237332	C1=C(OC(=C1)C]O)CO	+	+	NI	NS	−	50.357	NI	NI	NI	NS	NS	NS	7.185 (Moderate)
43	Resorcinol	5054	C1=CC(=CC(=C1)O)O	+	+	NI	NS	−	44.189	NI	NI	NI	NS	NS	NS	16.027 (High)

Here, “+” and “−” means present and absent, respectively; I = Inhibitor; NI = Noninhibitor; NS = Non-substrate; S = Substrate.