Compound Report Card
Representations
ID : 89 Name : MDB89 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 | -0,5693 |
NumHBD | 293,21 |
NumHBA | 9.424.824 |
Conformed Lipinski’s Rules of Five: | NULL |
ADMET
Absorption | CaCo-2 Permeability | 10 |
HIA | 19 | |
Distribution | BBB Penetration | 1 |
Plasma Protein Binding | -6,002 | |
Metabolism | CYP3A4 Inhibitor | 0,971 |
CYP3a4 Substrate | 0,147 | |
Excretion | CI | NULL |
t1/2 | 0,87 | |
Toxicity | hERG-blocker | 0,103 |
AMES Toxicity | 0,76 | |
Skin Sensitivity | 0,294 | |
Hepato-toxicity | 0,119 | |
carcinogenicity | 0,64 |