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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 nameMW (g/mol)HBAHBDc logPMolar RefractivityNo of violations
Geranial152.23103.2749.440
Neral152.23103.2749.440
(E)-Caryophyllene204.35005.4968.780
Caryophyllene Oxide220.35104.0668.270
Allo-aromadendrene epoxide220.35102.9266.630
Theveside390.34117−3.4083.771
8-epi-loganin390.38105−1.9787.370
Mussaenoside390.38105−1.9487.400
Apigenin 7-O-glucuronide446.36116−0.0032106.722
Luteolin 7-O-glucuronide462.36127−0.35108.742
  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