Table 3.

Details of calculated toxicity risk parameters for long-term or high doses use of predicted active top hit flavone analogs.

Identifier		F2	F3	F8	F11	F13	F20	F21	F25
Maximum recommended therapeutic dose administered as an oral dose (mg/kg/day)		Above_ 3.16	Above_ 3.16	Above_ 3.16	Above_ 3.16	Above_ 3.16	Above_ 3.16	Above_ 3.16	Above_ 3.16
Estrogen receptor (rats)		Toxic	Toxic	Nontoxic	Toxic	Toxic	Toxic	Toxic	Nontoxic
Estro_RBA		0.0004	0.002	Nontoxic	0.002	0.006	0.004	0.006	Nontoxic
Androgen receptor toxicity		Nontoxic	Nontoxic	Nontoxic	Toxic	Nontoxic	Nontoxic	Nontoxic	Toxic
Andro_RBA		Nontoxic	Nontoxic	Nontoxic	0.01	Nontoxic	Nontoxic	Nontoxic	0.02
Allergenic skin sensitization (mice)		None	None	None	None	None	None	None	None
Allergenic respiratory sensitization in rat		None	Sensitizer	None	None	None	Sensitizer	None	None
Fathead minnow lethal toxicity after 96 h of exposure (mg/L)		4.21	6.10	1.03	2.99	1.08	9.42	4.83	0.93
Tetrahymena pyriformis growth inhibition toxicity (mmol/L)		1.27	1.08	1.37	1.05	1.46	0.94	1.08	1.2
Daphnia magna (water flea) lethal toxicity after 48 h of exposure (mg/L)		7.41	29.61	2.26	14.18	0.93	65.03	31.21	2.57
Bio concentration factor		26.00	14.53	13.19	20.59	20.08	7.80	8.68	57.4
Biodegradation		No	No	No	No	No	No	No	No
Likelihood of the hERG potassium channel inhibition in human		No	No	No	No	No	No	No	No
Affinity towards hERG K+ channel and potential for cardiac toxicity (mol/L)		4.44	4.68	3.94	4.52	4.09	4.51	4.38	4.44
LD50 for lethal rat acute toxicity (mg/kg)		520.75	576.12	1066.41	496.48	774.12	773.10	616.99	861.1
Tumorogenic dose rat (mg/kg/day)		351.19	487.76	261.06	421.83	310.1	617.42	559.65	178.53
Tumorogenic dose mice (mg/kg/day)		527.06	7236.21	747.69	3858.85	896.22	9444.9	5646.46	2065.66
Triggering the mutagenic chromosomal aberrations		Toxic	Toxic	Toxic	Toxic	Toxic	Toxic	Toxic	Nontoxic
Causing phospholipidosis		Nontoxic	Nontoxic	Nontoxic	Nontoxic	Nontoxic	Nontoxic	Nontoxic	Nontoxic
Reproductive/developmental toxicity		Nontoxic	Nontoxic	Nontoxic	Nontoxic	Nontoxic	Nontoxic	Nontoxic	Toxic
Hepatotoxicity	Levels of ALP enzyme	Normal	Normal	Normal	Normal	Normal	Normal	Normal	Normal
	Levels of GGT enzyme	Elevated	Normal	Normal	Normal	Elevated	Normal	Normal	Normal
	Levels of LDH enzyme	Normal	Normal	Elevated	Normal	Elevated	Normal	Normal	Normal
	Levels of AST enzyme	Normal	Normal	Normal	Normal	Normal	Normal	Normal	Normal
	Levels of ALT enzyme	Normal	Elevated	Normal	Normal	Normal	Normal	Normal	Normal
Mutagenicity (pure compound)	TA97 and/or TA1537 strains of S. typhimurium	Positive	Negative	Negative	Negative	Negative	Negative	Negative	Negative
	TA98 strain of S. typhimurium	Negative	Negative	Negative	Negative	Negative	Negative	Negative	Negative
	TA100 strain of S. typhimurium	Negative	Negative	Negative	Negative	Negative	Negative	Negative	Negative
	S. typhimurium and/or WP2 uvrA strain of E. coli	Negative	Negative	Negative	Negative	Negative	Negative	Negative	Negative
	TA1535 strain of S. typhimurium	Negative	Negative	Negative	Negative	Negative	Negative	Negative	Negative
Mutagenicity (microsomal rat liver metabolites)	TA97 and/or TA1537 strains of S. typhimurium	Positive	Negative	Positive	Negative	Positive	Negative	Negative	Negative
	TA98 strain of S. typhimurium	Negative	Negative	Negative	Negative	Negative	Negative	Negative	Negative
	TA100 strain of S. typhimurium	Negative	Negative	Negative	Negative	Negative	Negative	Negative	Positive
	TA102 strain of S. typhimurium	Negative	Negative	Negative	Negative	Negative	Negative	Negative	Negative
	TA1535 strain of S. typhimurium	Negative	Negative	Negative	Negative	Negative	Negative	Negative	Negative