Compound Report Card 

Representations

ID
:
8
Name
:
MDB8
Trivial Name
:
-
IUPAC Name
:
-
Origin
:
A. ingens
Species
:
Algae
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
NumRotatableBonds4,814
NumHBD198,76
NumHBA4.960.642
Conformed Lipinski’s Rules of Five:NULL

ADMET

AbsorptionCaCo-2 Permeability8
HIA12
DistributionBBB Penetration2
Plasma Protein Binding-6,369
MetabolismCYP3A4 Inhibitor0,094
CYP3a4 Substrate0,70%
ExcretionCINULL
t1/20,149
ToxicityhERG-blocker0,085
AMES Toxicity9,671
Skin Sensitivity0,833
Hepato-toxicity0,066
carcinogenicity0,167