Table 5 Physicochemical parameters and lipophilicity metrics for selected carboline alkaloids.

From: Antiviral activities of plant-derived indole and β-carboline alkaloids against human and avian influenza viruses

Compound

Mwt

NHA

ClogP

PSA

Rotatable bond

Lipinski acceptor

Lipinski donor

PIC50 H5N1

LE

LEE

PIC50 H1N1

LE

LEE

Harmalol

200

15

0.97

48

0

3

2

7.677

0.70

6.71

7.70

0.70

6.73

Harmane

182

14

2.56

28

0

2

1

7.638

0.75

5.08

7.74

0.76

5.18

Harmaline

214

16

1.71

37

1

3

1

4.552

0.39

2.84

7.70

0.70

6.74

  1. M.wt: Molecular Weight, NHA: non-hydrogen atom known as a number of heavy atoms, Clog P: lipophilicity, IC50: Inhibitory Concentration, pIC50: ˗log IC50 (indicates drug potency), LE: Ligand efficiency, LLE: ligand lipophilic efficiency.