Table 3.
Mean physicochemical properties
| Propertya | Ideal Rangeb | This Work |
|---|---|---|
| MW | ≤ 300 | 232.6 |
| clogP | 0–2 | 0.87 |
| PSA | ≤ 60 | 61.7 |
| HAC | 10–16 | 16.8 |
| HBA | ≤ 3 | 4.9 |
| HBD | ≤ 3 | 1.6 |
| RBC | ≤ 3 | 2.6 |
| Fsp3 | – | 0.54 |
| Molecular Shape Index | – | 0.55 |
| Molecular Complexity | – | 0.77 |
a
MW = molecular weight, PSA = polar surface area, HBA = number of hydrogen‐bond acceptors, HBD = number of hydrogen‐bond donors, HAC = heavy atom count, RBC = rotatable bond count.
b
Based on the guidelines used by Astex Pharmaceuticals. See the Supporting Information for further details.