You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
Name1-Methoxy-2-(2-Methoxyethoxy)Ethane
Accession NumberDB02935  (EXPT02086)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
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
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
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
ADMET
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 substrateNon-inhibitor0.9399
CYP450 2D6 substrateNon-inhibitor0.9665
CYP450 2C19 substrateNon-inhibitor0.9193
CYP450 3A4 substrateNon-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
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Endoplasmin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Endoplasmin P14625 Details

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
  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
  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

Comments
comments powered by Disqus
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19