Compound Report Card 

Representations

ID
:
64
Name
:
MDB64
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-0,3368
NumHBD81,14
NumHBA2.010.572
Conformed Lipinski’s Rules of Five:NULL

ADMET

AbsorptionCaCo-2 Permeability3
HIA5
DistributionBBB Penetration4
Plasma Protein Binding-5,965
MetabolismCYP3A4 Inhibitor0,17
CYP3a4 Substrate0,699
ExcretionCINULL
t1/20,16
ToxicityhERG-blocker0,26
AMES Toxicity5,438
Skin Sensitivity0,844
Hepato-toxicity0,4
carcinogenicity0,376