Table 3.
Lipinski properties of plant compounds analyzed using molinspiration
| Name of compound & ID | Log P | MW | Ha (nOHNH) | Hd (nON) | No. violations |
|---|---|---|---|---|---|
| Lipinski Rule of Five | <5 | < 500 | < 10 | < 5 | |
| Diferulic acid (5281770) | 2.67 | 386.36 | 8 | 4 | 0 |
| Caffeic acid (689043) | 0.94 | 180.16 | 4 | 3 | 0 |
| Xanthoxylin (66654 ) | 1.79 | 196.70 | 1 | 4 | 0 |
| Cianidanol (9064) | 1.37 | 290.27 | 5 | 6 | 0 |
| Ferulic acid (445858) | 1.25 | 194.19 | 2 | 4 | 0 |
| Quinic acid (6508) | –2.33 | 192.14 | 5 | 6 | 0 |
| Gallic acid (370) | 0.59 | 170.12 | 4 | 5 | 0 |
| 4′-hydroxyflavan (20452436) | 3.61 | 226.28 | 1 | 2 | 0 |
| 3,5,7,4′-tetrahydroxy-6-(3-hydroxy-3-methylbutyl)flavone (44259047) | 3.44 | 372.27 | 5 | 7 | 0 |
| 6-O-feruloyl-D-glucose (11725795) | –0.46 | 356.33 | 5 | 9 | 0 |
| Isoquercetin (5280804) | –0.36 | 464.38 | 8 | 12 | 2 |
| Astragalin (5282102) | 0.12 | 448.38 | 7 | 11 | 2 |
| Methylgallate (7428) | 0.85 | 184.15 | 3 | 5 | 0 |
| Butin (92775) | 1.71 | 272.26 | 3 | 5 | 0 |
| Palmitic acid (985) | 7.06 | 256.43 | 1 | 2 | 1 |
| Cedrol (65575) | 3.77 | 222.37 | 1 | 1 | 0 |
| Kaempferide (5281666) | 2.71 | 300.27 | 3 | 6 | 0 |
| Taxifolin (439533) | 0.71 | 304.25 | 5 | 7 | 0 |
| Punicic acid (5281126) | 6.60 | 278.44 | 1 | 2 | 1 |
| 3-(3-hydroxyphenyl) propanoic acid (91) | 1.38 | 166.18 | 2 | 3 | 0 |
MW – molecular weight, Ha – hydrogen acceptor, Hd – hydrogen donor