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Bulletin of the National Research Centre

Table 3 In silico drug likeness prediction of the compounds

From: Sterols from Jatropha tanjorensis leaves exhibit anti-inflammatory potential: in vitro and in silico studies

Compounds

MW

HBA

HBD

TPSA

XLOGP

Log Kp (cm/s)

Lipinski Violation

3,4-dimethylcyclohexanol

128.21

1

1

20.23

2.04

− 5.63

0

Hexadecanoic acid

256.42

2

1

37.30

7.17

− 2.77

1

1-cyclohexylnonene

208.38

0

0

0

6.98

− 2.62

1

Phytol

296.53

1

1

20.23

8.19

− 2.29

1

2(1H)-Naphthalenone

144.17

1

0

17.07

1.87

− 5.85

0

cyclopropyloctanoic acid

184.28

1

01

37.30

4.00

− 4.58

0

Adipic acid

261.31

5

1

73.86

2.74

− 5.95

0

propyl(4-((propoxycarbonyl)oxy)butyl)carbamate

153.22

2

0

29.43

4.09

− 4.33

0

  1. MW molecular weight (< 500), HBA number of hydrogen bond acceptors (< 10), HBD number of hydrogen bond donor (< 5), XlogP the partition coefficient ≤ 5, TPSA topological polar surface area
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