Compound Report Card 

Representations

ID
:
117
Name
:
MDB117
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
NumRotatableBonds1,5866
NumHBD196,99
NumHBA744.466
Conformed Lipinski’s Rules of Five:NULL

ADMET

AbsorptionCaCo-2 Permeability7
HIA13
DistributionBBB Penetration1
Plasma Protein Binding-5,42
MetabolismCYP3A4 Inhibitor0,695
CYP3a4 Substrate0,15
ExcretionCINULL
t1/20,14
ToxicityhERG-blocker0,216
AMES Toxicity1,227
Skin Sensitivity0,672
Hepato-toxicity0,895
carcinogenicity0,82