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Table2 Properties of the selected compounds as a drug candidate

From: In silico screening and molecular docking study of compounds from Pedalium murex L. with Vasopressin2 receptor target for Autosomal Dominant Polycystic Kidney Disease

S. nos

Compound

Mol weight (g/mol)

clogp

TPSA

Solubility

H-donor

H-acceptor

Druglikeness

Drug score

1

Diosmetin

300

2.27

96.22

− 2.87

3

6

2.07

0.83

2

Hispidulin

300

2.27

96.22

− 2.87

3

6

1.11

0.77

3

Luteolin

286

1.99

107.2

− 2.56

4

6

1.9

0.84

4

Quercetin

302

1.49

127.4

 

5

7

1.6

0.3

5

Caffeic acid

180

0.78

77.76

− 1.41

3

4

1.62

0.19

6

Vanillic acid

168

0.73

66.76

− 1.35

2

4

− 1.31

0.35

7

Saponins

1130

− 0.7

388

− 4.87

12

24

− 10.72

0.12

  1. Properties of the selected natural compounds show that diosmetin, hispidulin, and luteolin show better drug properties, whereas luteolin with molecular weight 286 g/mol shows best properties as compared to other compounds