1-Methoxy-2-[2-(2-Methoxy-Ethoxy]-Ethane

Identification

Name
1-Methoxy-2-[2-(2-Methoxy-Ethoxy]-Ethane
Accession Number
DB02078  (EXPT02565)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
32YXG88KK0
CAS number
Not Available
Weight
Average: 178.2261
Monoisotopic: 178.120509064
Chemical Formula
C8H18O4
InChI Key
YFNKIDBQEZZDLK-UHFFFAOYSA-N
InChI
InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3
IUPAC Name
2,5,8,11-tetraoxadodecane
SMILES
COCCOCCOCCOC

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UOuter-membrane lipoprotein LolBNot AvailableShigella flexneri
UProfilin-2Not AvailableHuman
UOuter-membrane lipoprotein LolBNot AvailableEscherichia coli (strain K12)
UUncharacterized proteinNot AvailableAgrobacterium tumefaciens (strain C58 / ATCC 33970)
USerine acetyltransferaseNot AvailableYersinia pestis
UTyrosine-protein kinase FynNot AvailableHuman
UPeptidyl-prolyl cis-trans isomerase F, mitochondrialNot AvailableHuman
UTranscriptional regulator, GntR familyNot AvailableBacillus cereus (strain ATCC 10987)
UABC transporter, periplasmic substrate-binding proteinNot AvailableRuegeria pomeroyi (strain ATCC 700808 / DSM 15171 / DSS-3)
UTransketolaseNot AvailableBacillus anthracis
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
8189
PubChem Substance
46505275
ChemSpider
13835222
ChEBI
44842
ChEMBL
CHEMBL1235255
HET
PG5
PDB Entries
1d1j / 1iwn / 3d01 / 3eeh / 3gvd / 3h0f / 3k2c / 3l5z / 3lvu / 3m49
show 17 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 Solubility16.7 mg/mLALOGPS
logP-0.09ALOGPS
logP-0.016ChemAxon
logS-1ALOGPS
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area36.92 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity46.14 m3·mol-1ChemAxon
Polarizability20.81 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9707
Blood Brain Barrier+0.9606
Caco-2 permeable+0.6577
P-glycoprotein substrateNon-substrate0.5436
P-glycoprotein inhibitor INon-inhibitor0.8095
P-glycoprotein inhibitor IINon-inhibitor0.7785
Renal organic cation transporterNon-inhibitor0.8048
CYP450 2C9 substrateNon-substrate0.8731
CYP450 2D6 substrateNon-substrate0.8201
CYP450 3A4 substrateNon-substrate0.5939
CYP450 1A2 substrateNon-inhibitor0.9155
CYP450 2C9 inhibitorNon-inhibitor0.934
CYP450 2D6 inhibitorNon-inhibitor0.964
CYP450 2C19 inhibitorNon-inhibitor0.9197
CYP450 3A4 inhibitorNon-inhibitor0.9779
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9623
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.6174
BiodegradationReady biodegradable0.5317
Rat acute toxicity1.6041 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8506
hERG inhibition (predictor II)Non-inhibitor0.8749
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-9100000000-475d0f859a4c432162ca
GC-MS Spectrum - CI-BGC-MSsplash10-0fb9-0900000000-e554a46cba24e974f819
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-QFT , positiveLC-MS/MSsplash10-0pb9-9500000000-f91f82220ee53ea9ee29

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:44842)

Targets

Kind
Protein
Organism
Shigella flexneri
Pharmacological action
Unknown
General Function
Protein transporter activity
Specific Function
Plays a critical role in the incorporation of lipoproteins in the outer membrane after they are released by the LolA protein.
Gene Name
lolB
Uniprot ID
P61322
Uniprot Name
Outer-membrane lipoprotein LolB
Molecular Weight
23550.63 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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Phosphatidylinositol-4,5-bisphosphate binding
Specific Function
Binds to actin and affects the structure of the cytoskeleton. At high concentrations, profilin prevents the polymerization of actin, whereas it enhances it at low concentrations. By binding to PIP2...
Gene Name
PFN2
Uniprot ID
P35080
Uniprot Name
Profilin-2
Molecular Weight
15046.155 Da
References
  1. 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]
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Plays a critical role in the incorporation of lipoproteins in the outer membrane after they are released by the LolA protein. Essential for E.coli viability.
Specific Function
Lipopeptide binding
Gene Name
lolB
Uniprot ID
P61320
Uniprot Name
Outer-membrane lipoprotein LolB
Molecular Weight
23550.63 Da
References
  1. 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]
Kind
Protein
Organism
Agrobacterium tumefaciens (strain C58 / ATCC 33970)
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
A9CJ63
Uniprot Name
Uncharacterized protein
Molecular Weight
16232.645 Da
References
  1. 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]
Kind
Protein
Organism
Yersinia pestis
Pharmacological action
Unknown
General Function
Serine o-acetyltransferase activity
Specific Function
Not Available
Gene Name
cysE
Uniprot ID
Q0WKM4
Uniprot Name
Serine acetyltransferase
Molecular Weight
29172.18 Da
References
  1. 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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein tyrosine kinase activity
Specific Function
Non-receptor tyrosine-protein kinase that plays a role in many biological processes including regulation of cell growth and survival, cell adhesion, integrin-mediated signaling, cytoskeletal remode...
Gene Name
FYN
Uniprot ID
P06241
Uniprot Name
Tyrosine-protein kinase Fyn
Molecular Weight
60761.49 Da
References
  1. 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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Peptidyl-prolyl cis-trans isomerase activity
Specific Function
PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides. Involved in regulation of the mitochondrial permeability trans...
Gene Name
PPIF
Uniprot ID
P30405
Uniprot Name
Peptidyl-prolyl cis-trans isomerase F, mitochondrial
Molecular Weight
22040.09 Da
References
  1. 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]
Kind
Protein
Organism
Bacillus cereus (strain ATCC 10987)
Pharmacological action
Unknown
General Function
Transcription factor activity, sequence-specific dna binding
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q734I1
Uniprot Name
Transcriptional regulator, GntR family
Molecular Weight
27781.93 Da
References
  1. 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]
Kind
Protein
Organism
Ruegeria pomeroyi (strain ATCC 700808 / DSM 15171 / DSS-3)
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q5LRQ9
Uniprot Name
ABC transporter, periplasmic substrate-binding protein
Molecular Weight
67355.245 Da
References
  1. 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]
Kind
Protein
Organism
Bacillus anthracis
Pharmacological action
Unknown
General Function
Transketolase activity
Specific Function
Catalyzes the transfer of a two-carbon ketol group from a ketose donor to an aldose acceptor, via a covalent intermediate with the cofactor thiamine pyrophosphate.
Gene Name
tkt2
Uniprot ID
Q81Y15
Uniprot Name
Transketolase
Molecular Weight
72408.685 Da
References
  1. 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 14:52