With shift from the highly aromatic/olefinic compounds to the fsp3-enriched ones, toxic properties of the drug candidates have had tendency to lower, and ADMET profiles, in general, have changed positively. Interest to fsp3-enriched compounds stays at the same level and even grows: the well-known “Escape from Flatland” concept has not lost its relevance.
Chemspace Saturated Fragments set consists of small molecules free of PAINS and toxic fragments. Beyond the “Rule of Three” fsp3 restrictions, we limited also the number of rotatable bonds (less or equal than 1) and number of rings (more or equal than 1) – to avoid too flexible rod-like molecules.
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| PhysChem Profile | |||
|---|---|---|---|
| Min | Max | Median | |
| 8 | Heavy Atoms count | 22 | 18 |
| 111 | MW | 300 | 260 |
| -1.4 | SlogP | 3.0 | 2.1 |
| 1 | HBA count | 3 | 3 |
| 0 | HBD count | 3 | 0 |
| 0 | RB count | 1 | 1 |
| 0.5 | fsp3 | 1.0 | 0.6 |
| 12 | TPSA | 89 | 42 |
| 1 | Rings count | 5 | 3 |
