Compound Report Card 

Representations

ID
:
387
Name
:
MDB387
Trivial Name
:
-
IUPAC Name
:
-
Origin
:
A. ingens
Species
:
Fungi
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
NumRotatableBonds1,9506
NumHBD78,95
NumHBA3.931.689
Conformed Lipinski’s Rules of Five:NULL

ADMET

AbsorptionCaCo-2 Permeability1
HIA4
DistributionBBB Penetration4
Plasma Protein Binding-5,043
MetabolismCYP3A4 Inhibitor0,7
CYP3a4 Substrate0,948
ExcretionCINULL
t1/20,454
ToxicityhERG-blocker0,926
AMES Toxicity7,943
Skin Sensitivity0,128
Hepato-toxicity0,26
carcinogenicity0,65