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Identification
Name1-Methoxy-2-(2-Methoxyethoxy)Ethane
Accession NumberDB02935  (EXPT02086)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassAmines
SubclassPolyamines
Direct parentPolyamines
Alternative parentsEthers
SubstituentsNot Available
Classification descriptionThis compound belongs to the polyamines. These are compounds containing more than one amine group.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 0.991
Blood Brain Barrier + 0.9707
Caco-2 permeable + 0.6906
P-glycoprotein substrate Non-substrate 0.5606
P-glycoprotein inhibitor I Non-inhibitor 0.8045
P-glycoprotein inhibitor II Non-inhibitor 0.7715
Renal organic cation transporter Non-inhibitor 0.7913
CYP450 2C9 substrate Non-substrate 0.8711
CYP450 2D6 substrate Non-substrate 0.8128
CYP450 3A4 substrate Non-substrate 0.6272
CYP450 1A2 substrate Non-inhibitor 0.8846
CYP450 2C9 substrate Non-inhibitor 0.9399
CYP450 2D6 substrate Non-inhibitor 0.9665
CYP450 2C19 substrate Non-inhibitor 0.9193
CYP450 3A4 substrate Non-inhibitor 0.9863
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9651
Ames test Non AMES toxic 0.7242
Carcinogenicity Non-carcinogens 0.5524
Biodegradation Not ready biodegradable 0.589
Rat acute toxicity 1.4264 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8442
hERG inhibition (predictor II) Non-inhibitor 0.8642
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility6.09e+01 g/lALOGPS
logP0.12ALOGPS
logP0.031ChemAxon
logS-0.34ALOGPS
pKa (strongest basic)-3.7ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count0ChemAxon
polar surface area27.69ChemAxon
rotatable bond count6ChemAxon
refractivity35.1ChemAxon
polarizability15.5ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound8150
PubChem Substance46506526
ChEBI46784
ChEMBL
HETM2M
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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19