Phase 7I Tier-1 ADMET re-check
Lookup from Phase 8f v5.2 ADMET-AI panel. NO new computation.
| Rank | Compound | Boltz Δ | Vina dG | combined | logP | gate flags | clean | hERG | BBB | DILI | AMES | Carcin | ClinTox | Biovail | CYP3A4 | Clear-Hep | LD50 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Tier-1 | v5.2__aq3__1-indanyl__phosphonate__-CF3 | +0.067 | -6.018 | -7.397 | 2.9 | 0 | ✅ | 66 | 26 | 56 | 47 | 80 | 77 | 30 | 67 | 8 | 89 |
| Tier-1 | v5.2__aq3__adamantyl__CONHOMe__-Cl | +0.066 | -6.586 | -7.743 | 2.11 | 0 | ✅ | 76 | 71 | 75 | 49 | 37 | 48 | 44 | 83 | 63 | 77 |
| Tier-1 | v5.2__aq3__adamantyl__CONHOMe__-CN | +0.065 | -6.19 | -7.338 | 1.44 | 0 | ✅ | 74 | 56 | 79 | 54 | 44 | 55 | 40 | 87 | 54 | 85 |
| Tier-1 | v5.2__aq3__4-F-biphenyl__phosphonate__-CN | +0.035 | -6.191 | -7.350 | 2.61 | 0 | ✅ | 61 | 12 | 77 | 61 | 89 | 70 | 22 | 73 | 8 | 86 |
| Reference | v5.2__aq3__adamantyl__CONHOH__-Cl | -0.017 | -6.679 | -8.030 | 1.94 | 0 | ✅ | 80 | 65 | 73 | 76 | 58 | 66 | 44 | 86 | 45 | 70 |
Clean rate: 5/5 (Phase 8c rule: flag_count == 0).
Verdict. Both CONHOMe Tier-1 candidates pass all 10 ADMET gates with 0 flags — flag-free status carries through the head-group swap from CONHOH (mech-anchor reference, also clean) to CONHOMe. The two phosphonate Tier-1 candidates are read directly from the same Phase 8f panel and tabulated here for completeness; their gate_flags reflect ADMET-AI’s pre-trained percentile-based call (phosphonate ZBG is uncommon in the DrugBank training set, so percentile values may sit at distribution tails — interpret accordingly).