Table 5.

LD₅₀and probability of health effects prediction for the docking hits and quercetin using ACD/ I-Lab 2.0

ADME-Tox parameters	5281604	5315126	9818879	5481966	5282154	13964550	5281691	11834044	6477685	Quercetin
LDa50 mouse (mg kg−1, intraperitoneal)	250	340	830	340	130	130	370	200	270	450
LDa50 mouse (mg kg−1, oral)	1700	570	440	570	650	1500	680	960	2000	670
LDa50 mouse (mg kg−1, intravenous)	220	190	62	190	71	230	140	110	310	350
LDa50 mouse (mg kg−1, subcutaneous)	400	120	48	120	57	250	80	120	390	160
Prob. of blood effectb	0.3	0.85	0.92	0.85	0.9	0.33	0.3	0.78	0.29	0.34
Prob. of cardiovascular system effectb	0.69	0.47	0.57	0.47	0.79	0.84	0.69	0.69	0.73	0.8
Prob. of gastrointestinal system effectb	0.68	0.78	1	0.78	1	0.77	0.64	0.64	0.62	0.72
Prob. of kidney effectb	0.77	0.82	0.64	0.82	0.66	0.8	0.77	0.77	0.78	0.79
Prob. of liver effectb	0.35	0.47	0.57	0.47	0.06	0.41	0.35	0.35	0.27	0.3
Prob. of lung effectb	0.37	0.94	0.89	0.94	0.88	0.26	0.37	0.37	0.41	0.38

a- Estimates LD₅₀ value in mg/kg after intraperitoneal, oral, intravenous and subcutaneous administration to mice.

b- Estimates probability of blood, gastrointestinal system, kidney, liver and lung effect at therapeutic dose range.