Table 2.
ADMET parameters and evaluation of the oral bioavailability of plumbagin (PLUM) and praziquantel (PZQ).
| Parameters | PLUM | PZQ | Unit |
|---|---|---|---|
| Absorption | |||
| Water solubility | −2.65 | −4.00 | Numeric (log mol/L) |
| Caco2 permeability | 1.19 | 1.75 | Numeric (log Papp in 10−6 cm/s) |
| Intestinal absorption | 96.25 | 93.42 | Numeric (%Absorbed) |
| Skin Permeability | −2.93 | −3.14 | Numeric (log Kp) |
| P-glycoprotein substrate | No | Yes | Categorical (Yes/No) |
| P-glycoprotein I inhibitor | No | No | Categorical (Yes/No) |
| P-glycoprotein II inhibitor | No | No | Categorical (Yes/No) |
| Distribution | |||
| VDssa | 0.14 | 0.52 | Numeric (log L/kg) |
| Fraction unbound | 0.48 | 0.15 | Numeric (Fu) |
| BBB permeability | 0.47 | 0.46 | Numeric (log BB) |
| CNS permeability | −2.82 | −1.78 | Numeric (log PS) |
| Metabolism | |||
| CYP2D6 substrate | No | No | Categorical (Yes/No) |
| CYP3A4 substrate | No | Yes | Categorical (Yes/No) |
| CYP1A2 inhibitor | Yes | No | Categorical (Yes/No) |
| CYP2C19 inhibitor | No | Yes | Categorical (Yes/No) |
| CYP2C9 inhibitor | No | No | Categorical (Yes/No) |
| CYP2D6 inhibitor | No | No | Categorical (Yes/No) |
| CYP3A4 inhibitor | No | No | Categorical (Yes/No) |
| Excretion | |||
| Total clearance | 0.14 | 1.05 | Numeric (log mL/min/kg) |
| Renal OCT2 substrate | No | Yes | Categorical (Yes/No) |
| Toxicity | |||
| AMES toxicity | Yes | No | Categorical (Yes/No) |
| Maximum tolerated dose | 0.40 | −0.23 | Numeric (log mg/kg/day) |
| hERG I inhibitor | No | No | Categorical (Yes/No) |
| hERG II inhibitor | No | No | Categorical (Yes/No) |
| Oral rat acute toxicity | 1.63 | 2.26 | Numeric (mol/kg) |
| Oral rat chronic toxicity | 2.55 | 1.11 | Numeric (log mg/kg_bw/day) |
| Hepatotoxicity | No | No | Categorical (Yes/No) |
| Skin sensitization | No | No | Categorical (Yes/No) |
| T. Pyriformis toxicity | 0.71 | 1.31 | Numeric (log µg/L) |
| Minnow toxicity | 1.75 | 1.56 | Numeric (log mM) |
| Oral bioavailability | |||
| Lipinski’s rule | 0 | 0 | Violation (numeric) |
| Veber’s rule | 0 | 0 | Violation (numeric) |
BBB: Blood–Brain Barrier; CNS: Central Nervous System; CYP: Cytochrome P450; hERG: Human Ether-a-go-go Related Gene; OCT2: Organic cation transporter 2; T. pyriformis: Tetrahymena pyriformis.