Table 5.
Pharmacokinetic and ADMET values of MBO.
| Properties | Parameters | MBO |
|---|---|---|
| Physicochemical Properties | MW a (g/mol) | 187.19 g/mol |
| Rotatable bonds | 1 | |
| HBA b | 3 | |
| HBD c | 0 | |
| Fraction Csp3 | 0.09 | |
| TPSA d | 38.66 | |
| Lipophilicity Log Po/w | iLOGP | 1.95 |
| XLOGP3 | 2.23 | |
| MLOGP | 1.95 | |
| Consensus | 2.15 | |
| Absorption | Human intestinal absorption | 97.16% |
| Caco2 permeability | 1.339 | |
| Skin Permeability | −2.466 | |
| P-glycoprotein Substrate | No | |
| Distribution | Blood-brain barrier Permeability | 0.382 |
| CNS permeability | −1.973 | |
| Metabolism | CYP3A4 substrate | No |
| CYP2D6 substrate | No | |
| CYP2D6 inhibitor | No | |
| CYP1A2 inhibitor | Yes | |
| CYP2C19 inhibitor | No | |
| CYP3A4 inhibitor | No | |
| Excretion | Total clearance | 0.662 |
| Renal OCT2 substrate | No | |
| Toxicity | Oral rat acute toxicity (LD50)(mol/kg) | 2.231 |
| Oral rat Chronic toxicity (LOAEL) (mg/kg) | 2.188 | |
| Hepatotoxicity | Yes | |
| hERG I Inhibitor | No | |
| hERG II Inhibitor | No | |
| AMES toxicity | No | |
| Max. Tolerated Dose (human) (log mg/kg/day) | 0.733 | |
| Fathead Minnow (log mM) | 1.108 | |
| Tetrahymena pyriformis (log ug/L) | 0.902 | |
| Skin sensitisation | Yes |
a Molecular weight, b H-bond acceptor, c H-bond donor, d Topological polar surface area.