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Identification
Name2-Ethoxyethanol
Accession NumberDB02249  (EXPT01374)
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 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
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+0.9855
Blood Brain Barrier+0.9499
Caco-2 permeable+0.6265
P-glycoprotein substrateSubstrate0.5389
P-glycoprotein inhibitor INon-inhibitor0.7498
P-glycoprotein inhibitor IINon-inhibitor0.8506
Renal organic cation transporterNon-inhibitor0.8538
CYP450 2C9 substrateNon-substrate0.7881
CYP450 2D6 substrateNon-substrate0.8393
CYP450 3A4 substrateNon-substrate0.6951
CYP450 1A2 substrateNon-inhibitor0.8263
CYP450 2C9 substrateNon-inhibitor0.9095
CYP450 2D6 substrateNon-inhibitor0.9469
CYP450 2C19 substrateNon-inhibitor0.8938
CYP450 3A4 substrateNon-inhibitor0.9471
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9398
Ames testNon AMES toxic0.9132
CarcinogenicityNon-carcinogens0.5367
BiodegradationReady biodegradable0.7562
Rat acute toxicity1.5955 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8591
hERG inhibition (predictor II)Non-inhibitor0.6663
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 Solubility585.0 mg/mLALOGPS
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraMS1D NMR
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. 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