Compound Report Card 

Representations

ID
:
89
Name
:
MDB89
Trivial Name
:
-
IUPAC Name
:
-
Origin
:
A. ingens
Species
:
Echinodermata
Activity
:
Agen neuromuskuler

2D and 3D Image Structure

2D

2D Structure Image

3D

3D Structure Image

Structures Optimized by AM1BCC

2D Structure
3D Structure

Structures Optimized by MMFF94

2D Structure
3D Structure

Psychometric parameters

Property Name

Property Value

SlogP
SMRNULL
TPSA
mRotatableNULL
NumRotatableBonds-0,5693
NumHBD293,21
NumHBA9.424.824
Conformed Lipinski’s Rules of Five:NULL

ADMET

AbsorptionCaCo-2 Permeability10
HIA19
DistributionBBB Penetration1
Plasma Protein Binding-6,002
MetabolismCYP3A4 Inhibitor0,971
CYP3a4 Substrate0,147
ExcretionCINULL
t1/20,87
ToxicityhERG-blocker0,103
AMES Toxicity0,76
Skin Sensitivity0,294
Hepato-toxicity0,119
carcinogenicity0,64