Compound Report Card 

Representations

ID
:
603
Name
:
MDB603
Trivial Name
:
-
IUPAC Name
:
-
Origin
:
A. ingens
Species
:
Spons
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
NumRotatableBonds5,2687
NumHBD66,4
NumHBA3.992.773
Conformed Lipinski’s Rules of Five:NULL

ADMET

AbsorptionCaCo-2 Permeability2
HIA4
DistributionBBB Penetration3
Plasma Protein Binding-4,739
MetabolismCYP3A4 Inhibitor0,4
CYP3a4 Substrate0,32
ExcretionCINULL
t1/20,77
ToxicityhERG-blocker0,15
AMES Toxicity1,817
Skin Sensitivity0,182
Hepato-toxicity0,21
carcinogenicity0,06