1-Methoxy-2-(2-Methoxyethoxy)Ethane

Identification

Name
1-Methoxy-2-(2-Methoxyethoxy)Ethane
Accession Number
DB02935  (EXPT02086)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-59726
Categories
Not Available
UNII
M4BH3X0MVZ
CAS number
Not Available
Weight
Average: 134.1736
Monoisotopic: 134.094294314
Chemical Formula
C6H14O3
InChI Key
SBZXBUIDTXKZTM-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3
IUPAC Name
1-methoxy-2-(2-methoxyethoxy)ethane
SMILES
COCCOCCOC

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UEndoplasminNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
8150
PubChem Substance
46506526
ChemSpider
13839575
ChEBI
46784
ChEMBL
CHEMBL1234162
HET
M2M
PDB Entries
1qy5 / 1qye / 4ed5 / 5is9 / 5isa / 5isb / 5isc / 5isd / 5isf / 5isg
show 4 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility60.9 mg/mLALOGPS
logP0.12ALOGPS
logP0.031ChemAxon
logS-0.34ALOGPS
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity35.1 m3·mol-1ChemAxon
Polarizability15.5 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.991
Blood Brain Barrier+0.9707
Caco-2 permeable+0.6906
P-glycoprotein substrateNon-substrate0.5606
P-glycoprotein inhibitor INon-inhibitor0.8045
P-glycoprotein inhibitor IINon-inhibitor0.7715
Renal organic cation transporterNon-inhibitor0.7913
CYP450 2C9 substrateNon-substrate0.8711
CYP450 2D6 substrateNon-substrate0.8128
CYP450 3A4 substrateNon-substrate0.6272
CYP450 1A2 substrateNon-inhibitor0.8846
CYP450 2C9 inhibitorNon-inhibitor0.9399
CYP450 2D6 inhibitorNon-inhibitor0.9665
CYP450 2C19 inhibitorNon-inhibitor0.9193
CYP450 3A4 inhibitorNon-inhibitor0.9863
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9651
Ames testNon AMES toxic0.7242
CarcinogenicityNon-carcinogens0.5524
BiodegradationNot ready biodegradable0.589
Rat acute toxicity1.4264 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8442
hERG inhibition (predictor II)Non-inhibitor0.8642
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - EI-BGC-MSsplash10-0a4i-9000000000-4aa5ed54afd7d61b42e3
GC-MS Spectrum - EI-BGC-MSsplash10-0a4i-9000000000-4aa5ed54afd7d61b42e3
GC-MS Spectrum - EI-BGC-MSsplash10-0a4i-9000000000-3298471c1c313c776e38
GC-MS Spectrum - EI-BGC-MSsplash10-0a4i-9000000000-c5a72309bae5fae7f145
GC-MS Spectrum - CI-BGC-MSsplash10-000i-2900000000-78c78e9e4e392538cd55
GC-MS Spectrum - EI-BGC-MSsplash10-0a4i-9000000000-ffde1c19cf3a3e4f281b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0900000000-fc15cd8e0475f7b838d0
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-2900000000-45efe6a49a9eb41132ed
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0zfr-7900000000-423e91ba1f1d05804699
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-9300000000-a03cbe8a056e4ac389ed
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-9100000000-19da93af65d250dd800a
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-9000000000-ae9e2939ce0e01186f67
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-9000000000-478a5167942331648e06
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-2900000000-c6ebeab50911d8637a14
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0zfr-7900000000-6727d97fa4afdf345deb
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-9300000000-043b4002e56af39bbe2e
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-9000000000-e7fd4bf1b99a11fa2bdc
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-9000000000-a68b62fa8a4d915625ee
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-9000000000-f151018a7c3449516b4a
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0900000000-be41f1bbd384bf488ad5

Taxonomy

Description
This compound belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Ethers
Direct Parent
Dialkyl ethers
Alternative Parents
Hydrocarbon derivatives
Substituents
Dialkyl ether / Hydrocarbon derivative / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
polyether (CHEBI:46784)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Virion binding
Specific Function
Molecular chaperone that functions in the processing and transport of secreted proteins. When associated with CNPY3, required for proper folding of Toll-like receptors (By similarity). Functions in...
Gene Name
HSP90B1
Uniprot ID
P14625
Uniprot Name
Endoplasmin
Molecular Weight
92468.06 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:05