Compound Report Card
Representations
ID : 733 Name : MDB733 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 | -2,0235 |
NumHBD | 365,64 |
NumHBA | 8.913.991 |
Conformed Lipinski’s Rules of Five: | NULL |
ADMET
Absorption | CaCo-2 Permeability | 10 |
HIA | 14 | |
Distribution | BBB Penetration | 1 |
Plasma Protein Binding | -6,118 | |
Metabolism | CYP3A4 Inhibitor | 0,989 |
CYP3a4 Substrate | 0,91 | |
Excretion | CI | NULL |
t1/2 | 0,8 | |
Toxicity | hERG-blocker | 0,26 |
AMES Toxicity | 1,702 | |
Skin Sensitivity | 0,609 | |
Hepato-toxicity | 0,75 | |
carcinogenicity | 0,6 |