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Table 2 Druglikeness prediction according to Lipinski’s rule of gallic acid and its derivatives using the admetSAR server

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

S/N

Compounds

Molecular weight (< 500)

AlogP (< 5)

H-Bond acceptor (< 10)

H-Bond donor (< 5)

Violations

1.

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

332.26

− 2.03

9

7

1

2.

3-O-(6-Galloylglucoside)

484.37

−1.04

13

9

2

3.

3-O-Dodecanoyl (3-lauroylgallic acid)

352.43

4.62

5

3

0

4.

3-O-Methyl gallic acid

184.15

0.80

4

3

0

5.

4-O-(6-Galloylglucoside)

484.37

−1.04

13

9

2

6.

4-O-Methyl gallic acid

184.15

0.80

4

3

0

7.

Epicatechin gallate

458.38

2.23

11

8

2

8.

Epicatechin

290.27

1.55

6

5

0

9.

Epigallocatechin gallate

458.38

2.23

11

8

2

10.

Epigallocatechin

306.27

1.25

7

6

1

11.

Gallic acid

170.12

0.50

4

4

0

12.

Lauryl gallate

338.44

4.88

5

3

0

13.

Octyl gallate

282.34

3.32

5

3

0

14.

Propyl gallate

212.20

1.37

5

3

0

15.

Pyrogallol

126.11

0.80

3

3

0

16.

Resorcinol

110.11

1.10

2

2

0

 

Control drugs

 

17.

Dexamethasone

392.47

1.90

5

3

0

18.

Hydroxychloroquine

335.88

3.78

4

2

0

19.

Remdesivir

602.59

2.31

13

4

2