Table 6. ADME Properties of the Phytoleading Compounds Predicted Using the Swiss ADME Servera,b.
| property | glucotropaeolin | 1-pentyltetrahydro-β-5,6-carboline-3-carboxylic acid | N-(3-methoxybenzyl)-(9Z,12Z,15Z)-octadecatrienamide |
|---|---|---|---|
| MW | 409.43 | 274.36 | 397.59 |
| consensus log Po/w | –0.63 | 1.28 | 6.75 |
| log S (ESOL) | very soluble | very soluble | moderately soluble |
| #rotatable bonds | 7 | 4 | 17 |
| #H-bond acceptors | 10 | 3 | 2 |
| #H-bond donors | 5 | 3 | 1 |
| MR | 91.57 | 86.37 | 126.01 |
| TPSA | 199.79 | 61.36 | 38.33 |
| Lipinski violations | 0 | 0 | - |
| Ghose violations | 0 | 0 | - |
| Veber violations | 1 | 0 | - |
| Egan violations | 1 | 0 | - |
| Muegge violations | 1 | 0 | - |
| bioavailability score | 0.11 | 0.55 | 0.166 |
| PAINS alerts | 0 | 0 | 0 |
| Brenk alerts | 4 | 0 | 0 |
| leadlikeness violations | 1 (MW > 350) | 0 | - |
| GI absorption | low | high | high |
| BBB permeant | no | yes | no |
| P-gp susbstrate | yes | yes | no |
| CYP1A2 inhibitor | no | no | no |
| CYP2C19 inhibitor | no | no | no |
| CYP2C9 inhibitor | no | no | no |
| CYP2D6 inhibitor | no | no | no |
| CYP3A4 inhibitor | no | no | yes |
a
BBB: blood–brain barrier; GI: gastrointestinal; MR: molar refractivity; P-gp: P-glycoprotein; PAINS: pan assay interfering substances; TPSA: topological polar surface area.
b
-: not determined.