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Identification
Name2-Methoxyethanol
Accession NumberDB02806  (EXPT02260)
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 number109-86-4
WeightAverage: 76.0944
Monoisotopic: 76.0524295
Chemical FormulaC3H8O2
InChI KeyXNWFRZJHXBZDAG-UHFFFAOYSA-N
InChI
InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3
IUPAC Name
2-methoxyethan-1-ol
SMILES
COCCO
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
  • Primary alcohol
  • Alcohol
  • 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+0.9834
Blood Brain Barrier+0.9664
Caco-2 permeable+0.6774
P-glycoprotein substrateNon-substrate0.5863
P-glycoprotein inhibitor INon-inhibitor0.7864
P-glycoprotein inhibitor IINon-inhibitor0.8102
Renal organic cation transporterNon-inhibitor0.8371
CYP450 2C9 substrateNon-substrate0.7928
CYP450 2D6 substrateNon-substrate0.8185
CYP450 3A4 substrateNon-substrate0.7076
CYP450 1A2 substrateNon-inhibitor0.8685
CYP450 2C9 substrateNon-inhibitor0.9527
CYP450 2D6 substrateNon-inhibitor0.9676
CYP450 2C19 substrateNon-inhibitor0.9149
CYP450 3A4 substrateNon-inhibitor0.9877
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9894
Ames testNon AMES toxic0.9132
CarcinogenicityNon-carcinogens0.6178
BiodegradationReady biodegradable0.8722
Rat acute toxicity1.5125 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8724
hERG inhibition (predictor II)Non-inhibitor0.8871
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point-85.1 °CPhysProp
boiling point124.1 °CPhysProp
water solubility1E+006 mg/L (at 25 °C)DOW CHEMICAL COMPANY (1981)
logP-0.77HANSCH,C ET AL. (1995)
pKa14.8 (at 25 °C)SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
PropertyValueSource
Water Solubility812.0 mg/mLALOGPS
logP-0.78ALOGPS
logP-0.57ChemAxon
logS1.03ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity19.3 m3·mol-1ChemAxon
Polarizability8.22 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
Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19