Table 4.
In silico ADMET properties of zerumbone.
| Properties | Predicted Values | |
|---|---|---|
| Absorption | Water solubility | −4.03 (log mol/L) |
| Permeability of Caco-2 | 1.43 (log Papp in 10−6 cm/s) | |
| Human intestinal absorption | 95.78 (% Absorbed) | |
| Skin permeability | −2.06 (log Kp) | |
| Substrate of P-glycoprotein (P-gp) | No | |
| Inhibitor of P-gp I, II | No | |
| Distribution | Volume of distribution (VDss, human) | 0.28 (log L/kg) |
| Fraction unbound (human) | 0.40 (Fu) | |
| Permeability of BBB | 0.52 (log BB) | |
| CNS permeability | −2.65 (log PS) | |
| Metabolism | Substrate of CYP2D6/CYP3A4 | No |
| Inhibitor of CYP1A2/CYP2C19/CYP2C9/CYP2D6/CYP3A4 | No | |
| Excretion | Total clearance | 1.31 (log ml/min/kg) |
| Renal OCT2 substrate 1 | No | |
| Toxicity | Ames toxicity 2 | No |
| Maximum tolerated dose (human) | 0.53 (log mg/kg/day) | |
| Inhibitor of hERG 3 I/II | No | |
| Hepatotoxicity | No | |
| Oral Rat Acute Toxicity (LD50) | 1.08 (mol/kg) | |
| Oral Rat Chronic Toxicity (LOAEL) | 1.18 (log mg/kg_body weigh)t/day) | |
| Skin Sensitization | Yes | |
| T. Pyriformis toxicity (IGC50) 4 | 1.39 (log µg/L) | |
| Minnow toxicity (LC50) 5 | 1.03 (log mM) |
1 OCT is organic cation transporter. 2 A compound which tests positive for the Ames mutagenicity test is mutagenic and therefore may act as a carcinogen. 3 A hERG (human Ether-à-go-go-Related Gene) I/II inhibitor could cause the development of the acquired long QT syndrome, which leads to fatal ventricular arrhythmia. 4 T. Pyriformis (Tetrahymena Pyriformis) is a protozoa bacterium. 5 LC50, the median lethal concentrations, indicates the concentration of a substance necessary to cause 50% mortality of flathead minnows.