Name and Classification Representations Psychometric parameters ADMET

Compound Report Card

Representations

ID

:

25

Name

:

MDB25

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	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	2,7692
NumHBD	49,69
NumHBA	309.884
Conformed Lipinski’s Rules of Five:	NULL

ADMET

Absorption	CaCo-2 Permeability	2
Absorption	HIA	3
Distribution	BBB Penetration	4
Distribution	Plasma Protein Binding	-4,656
Metabolism	CYP3A4 Inhibitor	0,383
Metabolism	CYP3a4 Substrate	0,122
Excretion	CI	NULL
Excretion	t1/2	0,52
Toxicity	hERG-blocker	0,203
	AMES Toxicity	2,854
	Skin Sensitivity	0,83
	Hepato-toxicity	0,41
	carcinogenicity	0,96