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Identification
Name2-Ethoxyethanol
Accession NumberDB02249  (EXPT01374)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number110-80-5
WeightAverage: 90.121
Monoisotopic: 90.068079564
Chemical FormulaC4H10O2
InChI KeyZNQVEEAIQZEUHB-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3
IUPAC Name
2-ethoxyethan-1-ol
SMILES
CCOCCO
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 + 0.9855
Blood Brain Barrier + 0.9499
Caco-2 permeable + 0.6265
P-glycoprotein substrate Substrate 0.5389
P-glycoprotein inhibitor I Non-inhibitor 0.7498
P-glycoprotein inhibitor II Non-inhibitor 0.8506
Renal organic cation transporter Non-inhibitor 0.8538
CYP450 2C9 substrate Non-substrate 0.7881
CYP450 2D6 substrate Non-substrate 0.8393
CYP450 3A4 substrate Non-substrate 0.6951
CYP450 1A2 substrate Non-inhibitor 0.8263
CYP450 2C9 substrate Non-inhibitor 0.9095
CYP450 2D6 substrate Non-inhibitor 0.9469
CYP450 2C19 substrate Non-inhibitor 0.8938
CYP450 3A4 substrate Non-inhibitor 0.9471
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9398
Ames test Non AMES toxic 0.9132
Carcinogenicity Non-carcinogens 0.5367
Biodegradation Ready biodegradable 0.7562
Rat acute toxicity 1.5955 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8591
hERG inhibition (predictor II) Non-inhibitor 0.6663
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point-70 °CPhysProp
boiling point135 °CPhysProp
water solubility1E+006 mg/LDOW CHEMICAL COMPANY (1981)
logP-0.32HANSCH,C ET AL. (1995)
pKa14.8RIDDICK,JA ET AL. (1986)
Predicted Properties
PropertyValueSource
Water Solubility585.0ALOGPS
logP-0.28ALOGPS
logP-0.21ChemAxon
logS0.81ALOGPS
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 Count3ChemAxon
Refractivity24.05 m3·mol-1ChemAxon
Polarizability10.27 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra1D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC14687
PubChem Compound8076
PubChem Substance46508195
ChemSpider13836591
ChEBI46788
ChEMBL
HETETX
Wikipedia2-Ethoxyethanol
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Alcohol dehydrogenase 1C

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Alcohol dehydrogenase 1C P00326 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 17:17