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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.