Table 3. Drug-like, physicochemical, and ADMET properties.
| Class | Properties | 5a | 5b | NVP |
|---|---|---|---|---|
| Physicochemical properties | Molecular weight (g mol−1) | 266 | 252 | 266 |
| Lipophilicity (c log P) | 1.96 | 1.62 | 1.96 | |
| Solubility | −4.67 | −4.32 | −4.67 | |
| TPSA (Å) | 58.12 | 58.12 | 58.12 | |
| Drug likeness | 3.02 | 3.09 | 3.02 | |
| Drug score | 0.73 | 0.78 | 0.73 | |
| H bond acceptor | 4 | 4 | 4 | |
| H bond donor | 1 | 1 | 1 | |
| Rotatable bond | 1 | 1 | 1 | |
| Violation | 0 | 0 | 0 | |
| Bioavailability score | 0.55 | 0.55 | 0.55 | |
| Absorption | GI absorption | High | High | High |
| Metabolism | CYP3A4 substrate | ✗ | ✗ | ✓ |
| CYP2D6 substrate | ✗ | ✗ | ✗ | |
| CYP1A2 inhibitor | ✓ | ✓ | ✓ | |
| CYP2C9 inhibitor | ✗ | ✗ | ✗ | |
| CYP2C19 inhibitor | ✓ | ✗ | ✗ | |
| CYP3A4 inhibitor | ✗ | ✓ | ✗ | |
| CYP2D6 inhibitor | ✗ | ✗ | ✗ | |
| Distribution | BBB | High | High | High |
| Plasma protein binding (PPB) | ✓ | ✓ | ✓ | |
| Excretion | Total clearance (log ml min−1 kg−1) | 0.005 | 0.02 | 0.02 |
| Toxicity | AMES mutagenicity | ✗ | ✗ | ✗ |
| Oral rat acute toxicity (LD50) (mol kg−1) | 2.494 | 2.529 | 2.644 | |
| Hepatotoxicity | ✓ | ✓ | ✓ | |
| Skin sensitisation | ✗ | ✗ | ✗ | |
| Carcinogenicity | ✗ | ✗ | ✗ |