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Table 3 Physicochemical properties and toxicity risks assessment employing the OSIRIS Property Explorer (https://www.organic-chemistry.org/prog/peo/)

From: Molecular docking studies of some selected gallic acid derivatives against five non-structural proteins of novel coronavirus

S. no

Compounds

Solubility (Log S)

TPSA (Å)

Druglikeness

Drug score

Mutagenic

Tumorigenic

Reproductive effect

Irritants

1

3-O-β-D-Glucopyranoside (3-glucogallic acid)

−0.63

177.1

−3.44

0.48

No

No

No

No

2

3-O-(6-Galloylglucoside)

−1.32

243.9

1.77

0.71

No

No

No

No

3

3-O-Dodecanoyl (3-lauroylgallic acid)

− 4.04

104.0

−25.23

0.3

No

No

No

No

4

3-O-Methyl gallic acid

−1.06

86.99

1.1

0.85

No

No

No

No

5

4-O-(6-Galloylglucoside)

−1.32

243.9

1.99

0.72

No

No

No

No

6

4-O-Methyl gallic acid

−1.05

86.99

1.24

0.69

No

Medium risk

No

No

7

Epicatechin gallate

−2.16

197.3

1.58

0.7

No

No

No

No

8

Epicatechin

−1.76

110.3

1.92

0.87

No

No

No

No

9

Epigallocatechin gallate

−2.16

197.3

1.58

0.7

No

No

No

No

10

Epigallocatechin

−1.47

130.60

1.10

0.82

No

No

No

No

11

Gallic acid

−0.74

97.99

0.12

0.27

Yes

No

Yes

No

12

Lauryl gallate

−3.87

86.99

−20.89

0.28

No

No

No

No

13

Octyl gallate

−2.79

86.99

−20.89

0.25

No

No

No

Yes

14

Propyl gallate

−1.44

86.99

0.54

0.17

Yes

Yes

Yes

No

15

Pyrogallol

−0.73

60.69

−3.5

0.07

Yes

Yes

Yes

Yes

16

Resorcinol

−1.02

40.46

− 1.94

0.12

Yes

Yes

No

Yes

 

Control drugs

    

17

Dexamethasone

−3.25

94.83

3.18

0.8

No

No

No

No

18

Hydroxychloroquine

−3.55

48.39

6.54

0.48

Yes

No

No

No

19

Remdesivir

−4.99

213.30

−30.39

0.05

No

Yes

Yes

Yes

  1. Solubility, ranging 0 (highly soluble) to −6 (poorly soluble); TPSA, topological polar surface area ≤ 130 Å2; druglikeness, scores with positive value are likely to be an oral drug; drug score, 0-1.0