Compound Report Card 

Representations

ID
:
341
Name
:
MDB341
Trivial Name
:
-
IUPAC Name
:
-
Origin
:
A. ingens
Species
:
Fungi
Activity
:
-

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
NumRotatableBonds3,1419
NumHBD93,06
NumHBA3.361.573
Conformed Lipinski’s Rules of Five:NULL

ADMET

AbsorptionCaCo-2 Permeability2
HIA6
DistributionBBB Penetration4
Plasma Protein Binding-4,852
MetabolismCYP3A4 Inhibitor0,37
CYP3a4 Substrate0,13
ExcretionCINULL
t1/20,744
ToxicityhERG-blocker0,238
AMES Toxicity8,31
Skin Sensitivity0,92
Hepato-toxicity0,34
carcinogenicity0,145