Name and Classification Representations Psychometric parameters ADMET

Compound Report Card

Representations

ID

:

161

Name

:

MDB161

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	Download sdf
3D Structure	Download mol2 Download pdb Download pdbqt

Structures Optimized by MMFF94

2D Structure	Download sdf
3D Structure	Download mol2 Download pdb Download pdbqt

Psychometric parameters

Property Name	Property Value
SlogP
SMR	NULL
TPSA
mRotatable	NULL
NumRotatableBonds	2,8443
NumHBD	139,84
NumHBA	5.683.975
Conformed Lipinski’s Rules of Five:	NULL

ADMET

Absorption	CaCo-2 Permeability	6
Absorption	HIA	8
Distribution	BBB Penetration	2
Distribution	Plasma Protein Binding	-5,107
Metabolism	CYP3A4 Inhibitor	0,148
Metabolism	CYP3a4 Substrate	0,35
Excretion	CI	NULL
Excretion	t1/2	0,28
Toxicity	hERG-blocker	0,198
	AMES Toxicity	1,561
	Skin Sensitivity	0,39
	Hepato-toxicity	0,83
	carcinogenicity	0,45