Compound Report Card
Representations
ID : 387 Name : MDB387 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 | 1,9506 |
NumHBD | 78,95 |
NumHBA | 3.931.689 |
Conformed Lipinski’s Rules of Five: | NULL |
ADMET
Absorption | CaCo-2 Permeability | 1 |
HIA | 4 | |
Distribution | BBB Penetration | 4 |
Plasma Protein Binding | -5,043 | |
Metabolism | CYP3A4 Inhibitor | 0,7 |
CYP3a4 Substrate | 0,948 | |
Excretion | CI | NULL |
t1/2 | 0,454 | |
Toxicity | hERG-blocker | 0,926 |
AMES Toxicity | 7,943 | |
Skin Sensitivity | 0,128 | |
Hepato-toxicity | 0,26 | |
carcinogenicity | 0,65 |