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Identification
Name2-Methoxyethanol
Accession NumberDB02806  (EXPT02260)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassAmines
SubclassPolyamines
Direct parentPolyamines
Alternative parentsPrimary Alcohols; Ethers
Substituentsalcohol
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 + 0.9834
Blood Brain Barrier + 0.9664
Caco-2 permeable + 0.6774
P-glycoprotein substrate Non-substrate 0.5863
P-glycoprotein inhibitor I Non-inhibitor 0.7864
P-glycoprotein inhibitor II Non-inhibitor 0.8102
Renal organic cation transporter Non-inhibitor 0.8371
CYP450 2C9 substrate Non-substrate 0.7928
CYP450 2D6 substrate Non-substrate 0.8185
CYP450 3A4 substrate Non-substrate 0.7076
CYP450 1A2 substrate Non-inhibitor 0.8685
CYP450 2C9 substrate Non-inhibitor 0.9527
CYP450 2D6 substrate Non-inhibitor 0.9676
CYP450 2C19 substrate Non-inhibitor 0.9149
CYP450 3A4 substrate Non-inhibitor 0.9877
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9894
Ames test Non AMES toxic 0.9132
Carcinogenicity Non-carcinogens 0.6178
Biodegradation Ready biodegradable 0.8722
Rat acute toxicity 1.5125 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8724
hERG inhibition (predictor II) Non-inhibitor 0.8871
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 Solubility812.0ALOGPS
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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound8019
PubChem Substance46505885
HETMXE
Wikipedia2-Methoxyethanol
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