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 #83537 | UBA1 | 0.942 | 49.4 | 294.4 | 2.98 | Yes | — | Pass |
| MolMIM #83514 | UBA1 | 0.942 | 64.8 | 291.4 | 2.86 | Yes | — | Pass |
| MolMIM #83538 | UBA1 | 0.939 | 71.4 | 291.3 | 1.96 | Yes | — | Pass |
| MolMIM #83565 | UBA1 | 0.935 | 42.7 | 290.4 | 3.77 | Yes | — | Pass |
| MolMIM #83550 | UBA1 | 0.934 | 54.9 | 293.4 | 3.89 | Yes | — | Pass |
| MolMIM #83515 | UBA1 | 0.928 | 64.8 | 293.4 | 2.89 | Yes | — | Pass |
| MolMIM #83547 | UBA1 | 0.927 | 43.8 | 313.2 | 2.05 | Yes | — | Pass |
| MolMIM #83566 | UBA1 | 0.925 | 50.2 | 264.3 | 3.30 | Yes | — | Pass |
| MolMIM #83503 | UBA1 | 0.922 | 46.4 | 313.4 | 3.50 | Yes | — | Pass |
| MolMIM #83551 | UBA1 | 0.921 | 41.5 | 294.4 | 3.63 | Yes | — | Pass |
| MolMIM #83552 | UBA1 | 0.920 | 64.1 | 335.4 | 4.03 | No | — | Pass |
| MolMIM #83494 | UBA1 | 0.919 | 44.7 | 327.4 | 4.08 | No | — | Pass |
| MolMIM #83553 | UBA1 | 0.917 | 53.8 | 341.4 | 2.63 | Yes | — | Pass |
| MolMIM #83524 | UBA1 | 0.912 | 58.6 | 302.4 | 3.19 | Yes | — | Pass |
| MolMIM #83504 | UBA1 | 0.912 | 41.6 | 304.4 | 4.14 | No | — | Pass |
| MolMIM #83539 | UBA1 | 0.910 | 58.2 | 290.3 | 2.88 | Yes | — | Pass |
| MolMIM #83495 | UBA1 | 0.909 | 34.0 | 268.4 | 4.10 | No | — | Pass |
| MolMIM #83575 | UBA1 | 0.906 | 43.8 | 270.3 | 1.83 | Yes | — | Pass |
| MolMIM #83554 | UBA1 | 0.903 | 70.6 | 279.3 | 2.16 | Yes | — | Pass |
| MolMIM #83525 | UBA1 | 0.901 | 49.4 | 278.3 | 2.15 | Yes | — | Pass |