Table 4.
ADME properties of the isolated compounds predicted using SwissADME web server
| Property | Oleamide (A1) | Stigmasterol (A2) | Deca-2E,4E-dienoic acid 2-phenylethylamide (A3) | Pellitorine (A4) |
|---|---|---|---|---|
| MW | 281.48 | 412.69 | 271.4 | 223.35 |
| Consensus LogPo/w | 5.29 | 6.98 | 4.29 | 3.64 |
| Log S (ESOL) | Moderately soluble | Poorly soluble | Moderately soluble | Soluble |
| #Rotatable bonds | 15 | 5 | 10 | 9 |
| #H-bond acceptors | 1 | 1 | 1 | 1 |
| #H-bond donors | 1 | 1 | 1 | 1 |
| MR | 91.07 | 132.75 | 86.34 | 71.47 |
| TPSA | 43.09 | 20.23 | 29.10 | 29.10 |
| Lipinski violations | 1 | 1 | 0 | 0 |
| Ghose violations | 0 | 3 | 0 | 0 |
| Veber violations | 1 | 0 | 0 | 0 |
| Egan violations | 0 | 1 | 0 | 0 |
| Muegge violations | 1 | 2 | 1 | 0 |
| Bioavailability score | 0.55 | 0.55 | 0.55 | 0.55 |
| PAINS alerts | 0 | 0 | 0 | 0 |
| Brenk alerts | 1 | 1 | 2 | 2 |
| Leadlikeness violations | 2 | 2 | 2 | 3 |
| GI absorption | High | Low | High | High |
| BBB permeant | Yes | No | Yes | Yes |
| P-gp substrate | No | No | No | No |
| CYP1A2 inhibitor | Yes | No | Yes | Yes |
| CYP2C19 inhibitor | No | No | Yes | No |
| CYP2C9 inhibitor | Yes | Yes | Yes | No |
| CYP2D6 inhibitor | No | No | No | No |
| CYP3A4 inhibitor | No | No | No | No |
BBB: Blood–brain barrier; GI: Gastrointestinal; MR: Molar refractivity; P-gp: P-glycoprotein; PAINS: Pan Assay Interfering Substances; TPSA: Topological polar surface area