TABLE 2.

Predicted physicochemical descriptors, ADME parameters, pharmacokinetic properties, druglike nature, medicinal chemistry friendliness and toxicity of compounds.

	LZ9	Spiraeoside	Robinetin	6-Hydroxyluteolin	Quercetagetin
Physicochemical properties
Molecular weight (g/mol)	360.29	464.38	302.24	302.24	318.24
Heavy atoms	26	33	22	22	23
Rotatable bonds	6	4	1	1	1
Hydrogen bond acceptor	6	12	7	7	8
Hydrogen bond donor	3	8	5	5	6
TPSA (Å2)	86.88	210.51	131.36	131.36	151.59
Lipophilicity
Log P o/w (XLOGP3)	3.07	1.31	1.61	2.17	1.18
Log P o/w (WLOGP)	4.21	−0.54	1.99	1.99	1.69
Log P o/w (MLOGP)	2.64	−2.59	−0.56	−0.56	−1.08
Consensus Log Po/w	3.03	−0.19	1.12	1.42	0.92
Water solubility
LogS (ESOL)	−4.10	−3.64	−3.20	−3.55	−3.01
Solubility (mg/mL)	2.89 e−02	1.07e-01	1.91e-01	8.46e-02	3.14e-01
Class	Moderately soluble	Soluble	Soluble	Soluble	Soluble
Pharmacokinetics
GI absorption	High	Low	High	High	Low
BBB permeant	No	No	No	No	No
P-gp substrate	No	Yes	No	No	No
CYP1A2 inhibitor	Yes	No	Yes	Yes	Yes
CYP2C19 inhibitor	No	No	No	No	No
CYP2C9 inhibitor	No	No	No	No	No
CYP2D6 inhibitor	Yes	No	Yes	Yes	No
CYP3A4 inhibitor	No	No	Yes	Yes	Yes
Druglikeness
Lipinski	Yes (0 violation)	No (2 violations)	Yes (0 violation)	Yes (0 violation)	Yes (1 violation)
Ghose	Yes	No	Yes	Yes	Yes
Veber	Yes	No	Yes	Yes	No (1 violation)
Bioavailability score	0.55	0.17	0.55	0.55	0.55
Leadlikeness	No	No	Yes	Yes	Yes
Toxicity
Predicted LD 50 (mg/kg)	1,000	5,000	159	3,919	159
Toxicity Class	4	5	3	5	3
Hepatotoxicity (probability score)	Active (0.65)	Inactive (0.82)	Inactive (0.69)	Inactive (0.69)	Inactive (0.69)
Carcinogenicity (probability score)	Active (0.53)	Inactive (0.85)	Active (0.68)	Active (0.68)	Active (0.68)
Mutagenicity (probability score)	Inactive (0.71)	Inactive (0.76)	Active (0.51)	Active (0.51)	Active (0.51)