Table 3.
Ranking of FC101a structural analogs by S + Absn_Risk and S + ADMET_Risk filters
| Analog | S + Absn_Risk | S + ADMET_Risk |
|---|---|---|
| FC101 Oxazolea | 0 | 0 |
| FC101b | 0 | 0 |
| FC101 Imidazole | 0 | 0.06 |
| FC101 Formyl | 0 | 1 |
| FC101N | 0 | 1 |
| FC101i | 0 | 1 |
| FC101L | 1 | 1 |
| FC101 Acetonide R | 0 | 1 |
| FC101 Dehyroxyl | 0 | 1 |
| Kynurenine B | 1.5 | 1.5 |
| FC101K | 1.53 | 1.53 |
| FC101a | 0.99 | 1.99 |
| FC101M | 2.36 | 2.36 |
| FC101 Phos | 3.5 | 3.5 |
Compounds are ranked based on S + ADMET_Risk scores with lower scores representing less potential liability. S + Absn_Risk ≥ 3.5 for ~10 % of the focused World Drug Index (WDI), and if we accept 3.5 as a cut-off to designate compounds at risk of poor oral bioavailability, then FC101a Phos is the only SA to exceed the cut-off. S + ADMET_Risk is greater than 6.5 for ~10 % of the focused WDI, and if we accept 6.5 as a cut-off to eliminate high-risk compounds, then we’re unable to eliminate any SA from our library. aHighlights FC101 Oxazole, the only compound receiving a 0 score from both filters