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 |