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International Journal of Phytomedicine and Phytotherapy

Table 4 ADME and toxicity analysis of the phytoconstituents isolated from L. alba OSIRIS Data warrior

From: In vivo and in silico evaluation of analgesic activity of Lippia alba

Chemical name

MW (g/mol)

HBA

HBD

c logP

Molar Refractivity

No of violations

Geranial

152.23

1

0

3.27

49.44

0

Neral

152.23

1

0

3.27

49.44

0

(E)-Caryophyllene

204.35

0

0

5.49

68.78

0

Caryophyllene Oxide

220.35

1

0

4.06

68.27

0

Allo-aromadendrene epoxide

220.35

1

0

2.92

66.63

0

Theveside

390.34

11

7

−3.40

83.77

1

8-epi-loganin

390.38

10

5

−1.97

87.37

0

Mussaenoside

390.38

10

5

−1.94

87.40

0

Apigenin 7-O-glucuronide

446.36

11

6

−0.0032

106.72

2

Luteolin 7-O-glucuronide

462.36

12

7

−0.35

108.74

2

  1. Molecular weight (MW) acceptable range < 500
  2. Hydrogen bond acceptor (HBA) range ≤ 10
  3. Hydrogen bond donor (HBD) range ≤ 5
  4. High lipophilicity (expressed as c logP, acceptable range < 5)
  5. Molar refractivity should be between 40 to 130