Identification
Name1-Methoxy-2-(2-Methoxyethoxy)Ethane
Accession NumberDB02935  (EXPT02086)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs NSC-59726
Product Ingredients 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
CategoriesNot Available
UNIIM4BH3X0MVZ
CAS numberNot Available
WeightAverage: 134.1736
Monoisotopic: 134.094294314
Chemical FormulaC6H14O3
InChI KeySBZXBUIDTXKZTM-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
EndoplasminProteinunknownNot AvailableHumanP14625 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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not 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
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
Spectrum TypeDescriptionSplash Key
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-fc15cd8e0475f7b838d0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-2900000000-45efe6a49a9eb41132edView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0zfr-7900000000-423e91ba1f1d05804699View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-9300000000-a03cbe8a056e4ac389edView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-9100000000-19da93af65d250dd800aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-9000000000-ae9e2939ce0e01186f67View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-9000000000-478a5167942331648e06View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-2900000000-c6ebeab50911d8637a14View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0zfr-7900000000-6727d97fa4afdf345debView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-9300000000-043b4002e56af39bbe2eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-9000000000-e7fd4bf1b99a11fa2bdcView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-9000000000-a68b62fa8a4d915625eeView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-9000000000-f151018a7c3449516b4aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0udi-0900000000-be41f1bbd384bf488ad5View in MoNA
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 ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative ParentsHydrocarbon derivatives
SubstituentsDialkyl ether / Hydrocarbon derivative / Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptorspolyether (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 endoplasmic reticulum associated degradation (ERAD). Has ATPase activity.
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 June 24, 2017 13:20