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Identification
Name1-Methoxy-2-[2-(2-Methoxy-Ethoxy]-Ethane
Accession NumberDB02078  (EXPT02565)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNII32YXG88KK0
CAS numberNot Available
WeightAverage: 178.2261
Monoisotopic: 178.120509064
Chemical FormulaC8H18O4
InChI KeyYFNKIDBQEZZDLK-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Outer-membrane lipoprotein LolBProteinunknownNot AvailableShigella flexneriP61322 details
Profilin-2ProteinunknownNot AvailableHumanP35080 details
Outer-membrane lipoprotein LolBProteinunknownNot AvailableEscherichia coli (strain K12)P61320 details
Uncharacterized proteinProteinunknownNot AvailableAgrobacterium tumefaciens (strain C58 / ATCC 33970)A9CJ63 details
Serine acetyltransferaseProteinunknownNot AvailableYersinia pestisQ0WKM4 details
Tyrosine-protein kinase FynProteinunknownNot AvailableHumanP06241 details
Peptidyl-prolyl cis-trans isomerase F, mitochondrialProteinunknownNot AvailableHumanP30405 details
Transcriptional regulator, GntR familyProteinunknownNot AvailableBacillus cereus (strain ATCC 10987)Q734I1 details
ABC transporter, periplasmic substrate-binding proteinProteinunknownNot AvailableRuegeria pomeroyi (strain ATCC 700808 / DSM 15171 / DSS-3)Q5LRQ9 details
TransketolaseProteinunknownNot AvailableBacillus anthracisQ81Y15 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassEthers
Sub ClassDialkyl ethers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors

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
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, it inhibits the formation of IP3 and DG.
Gene Name:
PFN2
Uniprot ID:
P35080
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:
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. Essential for E.coli viability.
Gene Name:
lolB
Uniprot ID:
P61320
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
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
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 remodeling, cell motility, immune response and axon guidance. Inactive FYN is phosphorylated on its C-terminal tail within the catalytic domain. Following activation by PKA, the protein subsequently associa...
Gene Name:
FYN
Uniprot ID:
P06241
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 transition pore (mPTP). It is proposed that its association with the mPTP is masking a binding site for inhibiting inorganic phosphate (Pi) and promotes the open probability of the mPTP leading to apoptosi...
Gene Name:
PPIF
Uniprot ID:
P30405
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
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
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
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 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23