Table 6. Predicted drug-likeness of the compounds identified from raw and roasted Terminalia catappa nuts.
| Compounds | MW (g/mol) |
Log P | #HBA | # HBD | Nrot | TPSA | BAS | # Violations | ||
|---|---|---|---|---|---|---|---|---|---|---|
| Lipinski | Veber |
Egan |
||||||||
| Proanthocyanin | 593 | 2.29 | 12 | 9 | 4 | 209.8 | 0.17 | 3 | 1 | 1 |
| Naringin | 581 | 2.38 | 14 | 8 | 6 | 225 | 0.17 | 3 | 1 | 1 |
| Quinine | 324 | 3.36 | 4 | 1 | 4 | 45.59 | 0.55 | 0 | 0 | 0 |
| Flavan-3-ol | 226 | 2.52 | 2 | 1 | 1 | 29.46 | 0.55 | 0 | 0 | 0 |
| Anthocyanin | 207 | -0.76 | 1 | 0 | 1 | 13.14 | 0.55 | 0 | 0 | 0 |
| Ribalinidine | 275 | 2.06 | 4 | 2 | 0 | 71.7 | 0.55 | 0 | 0 | 0 |
| Naringenin | 272 | 1.75 | 5 | 3 | 1 | 86.99 | 0.55 | 0 | 0 | 0 |
| Spartein | 234. | 3.12 | 2 | 0 | 0 | 6.48 | 0.55 | 0 | 0 | 0 |
| Sapogenin | 491 | 4.07 | 5 | 4 | 2 | 90.15 | 0.55 | 0 | 0 | 0 |
| Phenol | 94 | 1.24 | 1 | 1 | 0 | 20.23 | 0.55 | 0 | 0 | 0 |
| Flavonones | 224 | 1.27 | 2 | 0 | 1 | 26.3 | 0.55 | 0 | 0 | 0 |
| Steroid | 392 | 2.26 | 6 | 3 | 2 | 94.8 | 0.55 | 0 | 0 | 0 |
| Epicatechin | 290 | 1.47 | 6 | 5 | 1 | 110.4 | 0.55 | 0 | 0 | 0 |
| Kaempferol | 286 | 1.7 | 6 | 4 | 1 | 111.1 | 0.55 | 0 | 0 | 0 |
| Phytate | 660 | -4.78 | 24 | 12 | 12 | 459 | 0.10 | 3 | 2 | 1 |
| Flavone | 222 | 2.55 | 2 | 0 | 1 | 30.2 | 0.55 | 0 | 0 | 0 |
| Oxalate | 88 | -0.4 | 4 | 0 | 1 | 80.3 | 0.55 | 0 | 0 | 0 |
| Catechin | 290 | 1.47 | 6 | 5 | 1 | 110.4 | 0.55 | 0 | 0 | 0 |
| Resveratrol | 228 | 1.71 | 3 | 3 | 2 | 60.69 | 0.55 | 0 | 0 | 0 |
| Tannin | 729 | 1.89 | 21 | 14 | 12 | 371 | 0.17 | 3 | 2 | 1 |
Key: MW = molecular weight (g/mol); Log P = octanol-water partition coefficient; HBA = hydrogen bond acceptor; HBD = hydrogen bond donor; TPSA = topological polar surface area; Nro = # rotatable hydrogen bond; BAS = bioavailability score.