ContaminantDB: moxisylyte

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:28:00 UTC

Update Date

2016-11-09 01:22:50 UTC

Accession Number

CHEM042964

Identification

Common Name

moxisylyte

Class

Small Molecule

Description

Moxisylyte, denominated as thymoxamine in the UK, is a specific and orally active α1-adrenergic antagonist.[T45] According to the WHO, moxisylyte is approved since 1987[T91] and in the same year, it acquired the denomination of orphan product by the FDA.[L1172] This drug was developed by the Japanese company Fujirebio and also by the American company Iolab in the late 80s.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Carlytene	Kegg
Thymoxyalcylamine	MeSH
Icavex	MeSH
Hydrochloride, moxisylyte	MeSH
Moxisylyte hydrochloride	MeSH
Carlytène	MeSH
Thymoxamine	MeSH
Acetoxythymoxamine	MeSH
Hansam brand OF moxisylyte hydrochloride	MeSH
Viatris brand OF moxisylyte hydrochloride	MeSH
Arkopharma brand OF moxisylyte hydrochloride	MeSH
Opilon brand OF moxisylyte hydrochloride	MeSH
4-[2-(Dimethylamino)ethoxy]-2-methyl-5-(propan-2-yl)phenyl acetic acid	Generator

Chemical Formula

C₁₆H₂₅NO₃

Average Molecular Mass

279.380 g/mol

Monoisotopic Mass

279.183 g/mol

CAS Registry Number

54-32-0

IUPAC Name

4-[2-(dimethylamino)ethoxy]-2-methyl-5-(propan-2-yl)phenyl acetate

Traditional Name

moxisylyte

SMILES

CC(C)C1=C(OCCN(C)C)C=C(C)C(OC(C)=O)=C1

InChI Identifier

InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3

InChI Key

VRYMTAVOXVTQEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Phenol ester
Cumene
Phenylpropane
Phenoxy compound
Phenol ether
Alkyl aryl ether
Toluene
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Tertiary aliphatic amine
Carboxylic acid ester
Tertiary amine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.41 g/L	ALOGPS
logP	3.22	ALOGPS
logP	3.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	8.79	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	80.9 m³·mol⁻¹	ChemAxon
Polarizability	32.39 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9220000000-68bd4629f9c0568eb1d3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0089-1090000000-f603039bd04633112a20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-8490000000-023689576f320186c86b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dj-9820000000-7b14f955c039cbc9a334	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004r-1090000000-04c3a9cfab5e4306b780	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-3490000000-7edfa9892855e3b37ad8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06rf-5910000000-f2fa3d922748899a3025	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0089-3090000000-eb5514e6bd353f66269f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9200000000-584c96db8e26566e7c4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9200000000-3e838656dd442f622518	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0900-1920000000-e18a36ddb1747a522a27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9510000000-bad4187617f4488e9bcf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9200000000-ef96fa81eac9e6608a61	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB09205

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Moxisylyte

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

4260

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

moxisylyte (CHEM042964)

Structure for CHEM042964: moxisylyte