Compound Report Card 

Representations

ID
:
626
Name
:
MDB626
Trivial Name
:
-
IUPAC Name
:
-
Origin
:
A. ingens
Species
:
Spons
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
NumRotatableBonds1,5143
NumHBD125,12
NumHBA4.671.039
Conformed Lipinski’s Rules of Five:NULL

ADMET

AbsorptionCaCo-2 Permeability2
HIA8
DistributionBBB Penetration4
Plasma Protein Binding-5,53
MetabolismCYP3A4 Inhibitor0,35
CYP3a4 Substrate0,255
ExcretionCINULL
t1/20,13
ToxicityhERG-blocker0,897
AMES Toxicity1,455
Skin Sensitivity0,064
Hepato-toxicity0,119
carcinogenicity0,219