Compound Report Card
Representations
 ID : 598 Name : MDB598 Trivial Name : - IUPAC Name : - Origin : A. ingens Species : Spons Activity : - |
2D and 3D Image Structure
2D
3D
Structures Optimized by AM1BCC
| 2D Structure | |
| 3D Structure |
Structures Optimized by MMFF94
| 2D Structure | |
| 3D Structure |
Psychometric parameters
Property Name | Property Value |
| SlogP | |
| SMR | NULL |
| TPSA | |
| mRotatable | NULL |
| NumRotatableBonds | 5,4324 |
| NumHBD | 80,67 |
| NumHBA | 4.843.189 |
| Conformed Lipinski’s Rules of Five: | NULL |
ADMET
| Absorption | CaCo-2 Permeability | 1 |
| HIA | 5 | |
| Distribution | BBB Penetration | 3 |
| Plasma Protein Binding | -5,02 | |
| Metabolism | CYP3A4 Inhibitor | 0,2 |
| CYP3a4 Substrate | 0,356 | |
| Excretion | CI | NULL |
| t1/2 | 0,847 | |
| Toxicity | hERG-blocker | 0,466 |
| AMES Toxicity | 5,436 | |
| Skin Sensitivity | 0,289 | |
| Hepato-toxicity | 0,172 | |
| carcinogenicity | 0,29 |