Compound Report Card
Representations
ID : 117 Name : MDB117 Trivial Name : - IUPAC Name : - Origin : A. ingens Species : Echinodermata 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 | 1,5866 |
NumHBD | 196,99 |
NumHBA | 744.466 |
Conformed Lipinski’s Rules of Five: | NULL |
ADMET
Absorption | CaCo-2 Permeability | 7 |
HIA | 13 | |
Distribution | BBB Penetration | 1 |
Plasma Protein Binding | -5,42 | |
Metabolism | CYP3A4 Inhibitor | 0,695 |
CYP3a4 Substrate | 0,15 | |
Excretion | CI | NULL |
t1/2 | 0,14 | |
Toxicity | hERG-blocker | 0,216 |
AMES Toxicity | 1,227 | |
Skin Sensitivity | 0,672 | |
Hepato-toxicity | 0,895 | |
carcinogenicity | 0,82 |