Table 2 In silico predicted pharmacokinetic (ADMET) analysis of the top-scoring ligands.
Parameters | Absorption | Distribution | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|
Water solubility (log mol/L) | Caco2 permeability (log cm/s) | Intestinal absorption (%human) | Skin Permeability (log Kp) | P-glycoprotein substrate | P-glycoprotein inhibitor | VDss (human) (log L/kg) | Fraction unbound (human) (Fu) | BBB permeability (log BB) | CNS permeability (log PS) | |
Dihydro-piceid | 0.974 | − 4.89 | 0.974 | − 2.39 | Yes | No | 1.5 | 0.74 | − 1.74 | No |
Cis/ trans Piceid | − 2.90 | − 6.56 | 0.608 | − 1.44 | Yes | Yes | 0.86 | 0.98 | − 3.15 | No |
Demethyl-oleuropein | 0.338 | − 6.39 | 0.338 | − 3.35 | Yes | No | 0.64 | 0.86 | − 3.33 | No |
Oleuropein | 0.532 | − 6.38 | 0.532 | − 0.72 | Yes | No | 0.69 | 0.78 | − 3.56 | No |
Parameters | Excretion | Toxicity | Lipinski’s rule of five | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
Total Clearance (log ml/min/kg) | Renal OCT2 substrate | AMES toxicity | Hepatotoxicity | Skin sensitization | Molecular weight | LogP | Rotatable bonds | Acceptors | Donors | Surface area | |
Dihydro-piceid | 2.99 | No | No | Yes | Yes | 230.263 | 2.5886 | 3 | 3 | 3 | 99.601 |
Cis/ trans Piceid | 11.66 | No | No | No | No | 390.388 | 0.4469 | 5 | 8 | 6 | 160.705 |
Demethyl-oleuropein | 6.38 | No | No | No | Yes | 526.491 | − 0.7226 | 9 | 12 | 7 | 210.946 |
Oleuropein | 9.62 | No | No | No | No | 928.89 | − 0.4366 | 15 | 21 | 11 | 376.339 |
