Identification

Generic Name
Diethylene glycol ethyl methyl ether
DrugBank Accession Number
DB03508
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 148.2001
Monoisotopic: 148.109944378
Chemical Formula
C7H16O3
Synonyms
  • 1-ethoxy-2-(2-methoxyethoxy)ethane

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
Adverseeffects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This 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.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Ethers
Direct Parent
Dialkyl ethers
Alternative Parents
Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Dialkyl ether / Hydrocarbon derivative
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
LF64ICW5Y3
CAS number
1002-67-1
InChI Key
CNJRPYFBORAQAU-UHFFFAOYSA-N
InChI
InChI=1S/C7H16O3/c1-3-9-6-7-10-5-4-8-2/h3-7H2,1-2H3
IUPAC Name
1-ethoxy-2-(2-methoxyethoxy)ethane
SMILES
CCOCCOCCOC

References

General References
Not Available
PubChem Compound
13847
PubChem Substance
46505754
ChemSpider
13247
RxNav
2398515
ZINC
ZINC000002040081
PDBe Ligand
ME2
PDB Entries
1pjx / 2y2v / 3o4p / 4fru / 4frv / 4ime / 4imf / 4img / 5nq8 / 5vfm
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Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility25.3 mg/mLALOGPS
logP0.23ALOGPS
logP0.39ChemAxon
logS-0.77ALOGPS
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity39.85 m3·mol-1ChemAxon
Polarizability17.62 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9951
Blood Brain Barrier+0.9717
Caco-2 permeable+0.6988
P-glycoprotein substrateNon-substrate0.5165
P-glycoprotein inhibitor INon-inhibitor0.7274
P-glycoprotein inhibitor IINon-inhibitor0.7991
Renal organic cation transporterNon-inhibitor0.8186
CYP450 2C9 substrateNon-substrate0.8928
CYP450 2D6 substrateNon-substrate0.8227
CYP450 3A4 substrateNon-substrate0.608
CYP450 1A2 substrateNon-inhibitor0.8365
CYP450 2C9 inhibitorNon-inhibitor0.9402
CYP450 2D6 inhibitorNon-inhibitor0.9442
CYP450 2C19 inhibitorNon-inhibitor0.9145
CYP450 3A4 inhibitorNon-inhibitor0.9725
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9391
Ames testNon AMES toxic0.8275
CarcinogenicityCarcinogens 0.5
BiodegradationReady biodegradable0.6327
Rat acute toxicity1.4233 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8709
hERG inhibition (predictor II)Non-inhibitor0.7331
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52