Table 2.
Physicochemical properties for drug-likeness.
| Name | Computed property | ||||||
|---|---|---|---|---|---|---|---|
| MW | CLogP | pKa | HB-donor | HB-acceptor | Polar surface area | Rotatable bonds | |
| Lipinski (oral) | <500 | ≤5 | 3–10 | ≤5 | ≤10 | ≤140 | ≤14 |
| CNS bioavailability | ≤400 | ≤4 | 7.5–10 | ≤3 | ≤7 | ≤60 | ≤8 |
| PhTX-74 | 449 | 3.3 | 9.8 | 7 | 6 | 116 | 19 |
| IEM-1460 | 294 | 3.7 | 10.5 | 1 | 2 | 12 | 8 |
| IEM-1925 | 260 | 3.7 | 10.5 | 3 | 2 | 38 | 7 |
Physicochemical properties were computed for IEM-1460, IEM-1925, and philanthotoxin 74 (PhTX-74). They are compared with the Lipinski rules of thumb for oral absorption and CNS bioavailability.