Compound Report Card
Representations
 ID : 646 Name : MDB646 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 | -4,5986 |
| NumHBD | 471,02 |
| NumHBA | 1.320.646 |
| Conformed Lipinski’s Rules of Five: | NULL |
ADMET
| Absorption | CaCo-2 Permeability | 17 |
| HIA | 28 | |
| Distribution | BBB Penetration | 1 |
| Plasma Protein Binding | -6,193 | |
| Metabolism | CYP3A4 Inhibitor | 1 |
| CYP3a4 Substrate | 0,416 | |
| Excretion | CI | NULL |
| t1/2 | 0,25 | |
| Toxicity | hERG-blocker | 0,36 |
| AMES Toxicity | 0,03 | |
| Skin Sensitivity | 0,729 | |
| Hepato-toxicity | 0,308 | |
| carcinogenicity | 0,06 |