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Table 5 LD 50 and probability of health effects prediction for the docking hits and quercetin using ACD/ I-Lab 2.0

From: Molecular docking studies of quercetin and its analogues against human inducible nitric oxide synthase

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
  1. a- Estimates LD50 value in mg/kg after intraperitoneal, oral, intravenous and subcutaneous administration to mice.
  2. b- Estimates probability of blood, gastrointestinal system, kidney, liver and lung effect at therapeutic dose range.