ADMET Properties
PHARMACOLOGYADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) predictions for 54,750 compounds across all SMA targets. Compounds are scored for drug-likeness (QED), blood-brain barrier permeability (BBB), CNS Multi-Parameter Optimization (MPO), Lipinski Rule-of-Five compliance, and physicochemical properties (MW, LogP, TPSA, HBD, HBA). Filter by properties to identify the most promising CNS-penetrant drug candidates for SMA.
▶How does ADMET Scoring work?
QED — Quantitative Estimate of Drug-likeness (Bickerton 2012). Range 0–1, higher = more drug-like.
BBB Permeable— Blood-brain barrier heuristic: TPSA < 90 Ų and MW < 450. Critical for CNS targets in SMA.
CNS MPO — Multi-parameter optimization for CNS drugs (Wager 2016). 0–6 composite of LogP, LogD, MW, TPSA, HBD, pKa. Values ≥ 4 are strong CNS candidates.
Lipinski Rule of 5— MW < 500, LogP < 5, HBD ≤ 5, HBA ≤ 10. Compounds failing two or more rules are flagged as non-drug-like.
| Compound | Target | QED | TPSA | MW | LogP | BBB | CNS MPO | Lipinski |
|---|---|---|---|---|---|---|---|---|
| MolMIM #83342 | UBA1 | 0.944 | 49.6 | 309.4 | 2.50 | Yes | — | Pass |
| MolMIM #83329 | UBA1 | 0.943 | 43.8 | 310.4 | 2.87 | Yes | — | Pass |
| MolMIM #83319 | UBA1 | 0.940 | 32.3 | 298.4 | 3.54 | Yes | — | Pass |
| MolMIM #83343 | UBA1 | 0.940 | 49.6 | 295.4 | 2.11 | Yes | — | Pass |
| MolMIM #83392 | UBA1 | 0.937 | 67.6 | 321.4 | 2.43 | Yes | — | Pass |
| MolMIM #83346 | UBA1 | 0.930 | 44.7 | 321.4 | 3.81 | Yes | — | Pass |
| MolMIM #83344 | UBA1 | 0.923 | 43.8 | 288.3 | 1.91 | Yes | — | Pass |
| MolMIM #83330 | UBA1 | 0.922 | 43.8 | 299.2 | 1.66 | Yes | — | Pass |
| MolMIM #83320 | UBA1 | 0.915 | 67.2 | 312.4 | 1.03 | Yes | — | Pass |
| MolMIM #83357 | UBA1 | 0.911 | 48.7 | 303.4 | 1.95 | Yes | — | Pass |
| MolMIM #83383 | UBA1 | 0.909 | 49.4 | 320.4 | 3.25 | Yes | — | Pass |
| MolMIM #83321 | UBA1 | 0.908 | 61.0 | 284.4 | 2.20 | Yes | — | Pass |
| MolMIM #83322 | UBA1 | 0.902 | 41.6 | 276.4 | 3.18 | Yes | — | Pass |
| MolMIM #83358 | UBA1 | 0.900 | 28.2 | 255.4 | 3.03 | Yes | — | Pass |
| MolMIM #83359 | UBA1 | 0.893 | 41.0 | 242.3 | 1.99 | Yes | — | Pass |
| MolMIM #83323 | UBA1 | 0.890 | 84.0 | 346.4 | 3.27 | Yes | — | Pass |
| MolMIM #83384 | UBA1 | 0.890 | 88.4 | 322.3 | 2.72 | Yes | — | Pass |
| MolMIM #83331 | UBA1 | 0.889 | 43.8 | 254.7 | 1.55 | Yes | — | Pass |
| MolMIM #83347 | UBA1 | 0.888 | 58.2 | 314.4 | 3.42 | Yes | — | Pass |
| MolMIM #83348 | UBA1 | 0.887 | 75.4 | 353.4 | 3.01 | Yes | — | Pass |