ADMET Properties
PHARMACOLOGYADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) predictions for 979 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-NIM #921 | KRAS | 0.941 | — | — | — | No | — | — |
| MolMIM-NIM #920 | KRAS | 0.941 | — | — | — | No | — | — |
| MolMIM-NIM #944 | BRAF | 0.938 | — | — | — | No | — | — |
| MolMIM-NIM #943 | BRAF | 0.938 | — | — | — | No | — | — |
| MolMIM-NIM #942 | BRAF | 0.938 | — | — | — | No | — | — |
| MolMIM-NIM #941 | BRAF | 0.938 | — | — | — | No | — | — |
| MolMIM-NIM #940 | BRAF | 0.938 | — | — | — | No | — | — |
| MolMIM-NIM #913 | KRAS | 0.938 | — | — | — | No | — | — |
| MolMIM-NIM #912 | KRAS | 0.938 | — | — | — | No | — | — |
| MolMIM-NIM #911 | KRAS | 0.938 | — | — | — | No | — | — |
| MolMIM-NIM #910 | KRAS | 0.938 | — | — | — | No | — | — |
| MolMIM-NIM #914 | KRAS | 0.938 | — | — | — | No | — | — |
| MolMIM-NIM #885 | IDH2 | 0.935 | — | — | — | No | — | — |
| MolMIM-NIM #961 | FGFR2 | 0.934 | — | — | — | No | — | — |
| MolMIM-NIM #960 | FGFR2 | 0.934 | — | — | — | No | — | — |
| MolMIM-NIM #962 | FGFR2 | 0.932 | — | — | — | No | — | — |
| MolMIM-NIM #963 | FGFR2 | 0.931 | — | — | — | No | — | — |
| MolMIM-NIM #907 | KRAS | 0.929 | — | — | — | No | — | — |
| MolMIM-NIM #906 | KRAS | 0.929 | — | — | — | No | — | — |
| MolMIM-NIM #905 | KRAS | 0.929 | — | — | — | No | — | — |