Compound Report Card
Representations
ID : 238 Name : MDB238 Trivial Name : - IUPAC Name : - Origin : A. ingens Species : Fungi 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 | 3,7257 |
NumHBD | 83,83 |
NumHBA | 4.061.547 |
Conformed Lipinski’s Rules of Five: | NULL |
ADMET
Absorption | CaCo-2 Permeability | 2 |
HIA | 5 | |
Distribution | BBB Penetration | 4 |
Plasma Protein Binding | -4,554 | |
Metabolism | CYP3A4 Inhibitor | 0,01 |
CYP3a4 Substrate | 0,859 | |
Excretion | CI | NULL |
t1/2 | 0,911 | |
Toxicity | hERG-blocker | 0,583 |
AMES Toxicity | 2,212 | |
Skin Sensitivity | 0,412 | |
Hepato-toxicity | 0,16 | |
carcinogenicity | 0,02 |