Compound Report Card
Representations
ID : 450 Name : MDB450 Trivial Name : - IUPAC Name : - Origin : A. ingens Species : Spons 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 | 4,897 |
NumHBD | 86,99 |
NumHBA | 4.482.017 |
Conformed Lipinski’s Rules of Five: | NULL |
ADMET
Absorption | CaCo-2 Permeability | 3 |
HIA | 5 | |
Distribution | BBB Penetration | 4 |
Plasma Protein Binding | -4,659 | |
Metabolism | CYP3A4 Inhibitor | 0,02 |
CYP3a4 Substrate | 0,066 | |
Excretion | CI | NULL |
t1/2 | 0,91 | |
Toxicity | hERG-blocker | 0,438 |
AMES Toxicity | 11,931 | |
Skin Sensitivity | 0,658 | |
Hepato-toxicity | 0,073 | |
carcinogenicity | 0,015 |