Compound Report Card
Representations
ID : 8 Name : MDB8 Trivial Name : - IUPAC Name : - Origin : A. ingens Species : Algae Activity : Agen neuromuskuler |
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 | 4,814 |
NumHBD | 198,76 |
NumHBA | 4.960.642 |
Conformed Lipinski’s Rules of Five: | NULL |
ADMET
Absorption | CaCo-2 Permeability | 8 |
HIA | 12 | |
Distribution | BBB Penetration | 2 |
Plasma Protein Binding | -6,369 | |
Metabolism | CYP3A4 Inhibitor | 0,094 |
CYP3a4 Substrate | 0,70% | |
Excretion | CI | NULL |
t1/2 | 0,149 | |
Toxicity | hERG-blocker | 0,085 |
AMES Toxicity | 9,671 | |
Skin Sensitivity | 0,833 | |
Hepato-toxicity | 0,066 | |
carcinogenicity | 0,167 |