EGF-06798 Red
COC(=O)C1CC(O)C2C3C(OC(C)=O)CC4C([S+](C)[O-])C(=O)C(OC(=O)CCl)CC4(C)C3CCC12C
0.157
Platform Score
2D Structure
C26H37ClO9S | Exact mass: 560.1847
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
0
Hinge Binder
139
TPSA
561
MW
1
HBD
2.0
SlogP
Display Controls
EGFR Docking Result
N/A
kcal/mol (molecular docking)
| Docking Rank | #- of 1,249 |
| Consensus Score | - |
| Receptor | EGFR (PDB: 1M17) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB- (non-penetrant) |
| ADMET Status | Pass (no hard fails) |
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 561.10 Da |
| TPSA | 139.3 A^2 |
| HBD | 1 |
| HBA | 9 |
| SlogP | 2.02 |
| Fsp3 | 0.846 |
| Rotatable Bonds | 5 |
| Rings | 4 (0 aromatic) |
| QED | 0.231 |
| SA Score | 5.63 (1=easy, 10=hard) |
| CNS MPO | - / 4.0 |
| Formula | C26H37ClO9S |
| Exact Mass | 560.1847 |
Classification
| Scaffold (Murcko) | - |
| Source Versions | - |
| Best Source Score | - |
| Best Source Rank | #- |
| Hinge Binder | Not present |
| InChIKey | - |
| Filter Pass | Yes |