Compound Report Card
Representations
ID : 603 Name : MDB603 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 | 5,2687 |
NumHBD | 66,4 |
NumHBA | 3.992.773 |
Conformed Lipinski’s Rules of Five: | NULL |
ADMET
Absorption | CaCo-2 Permeability | 2 |
HIA | 4 | |
Distribution | BBB Penetration | 3 |
Plasma Protein Binding | -4,739 | |
Metabolism | CYP3A4 Inhibitor | 0,4 |
CYP3a4 Substrate | 0,32 | |
Excretion | CI | NULL |
t1/2 | 0,77 | |
Toxicity | hERG-blocker | 0,15 |
AMES Toxicity | 1,817 | |
Skin Sensitivity | 0,182 | |
Hepato-toxicity | 0,21 | |
carcinogenicity | 0,06 |