1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE

Identification

Name
1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE
Accession Number
DB08357
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
ZH086O935Z
CAS number
Not Available
Weight
Average: 162.2267
Monoisotopic: 162.125594442
Chemical Formula
C8H18O3
InChI Key
RRQYJINTUHWNHW-UHFFFAOYSA-N
InChI
InChI=1S/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3
IUPAC Name
1-ethoxy-2-(2-ethoxyethoxy)ethane
SMILES
CCOCCOCCOCC

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAcetylcholinesteraseNot AvailableHuman
UUncharacterized lipoprotein YbbDNot AvailableBacillus subtilis (strain 168)
UPhosphoenolpyruvate-protein phosphotransferaseNot AvailableAcinetobacter sp. (strain ADP1)
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
8179
PubChem Substance
99444828
ChemSpider
21106583
ChEBI
44664
ChEMBL
CHEMBL1235106
HET
P4G
PDB Entries
2gyu / 2jgl / 2whr / 3bmx / 3ci6 / 3wmr / 4bwc / 4k3x / 4ony / 4pbt
show 14 more

Clinical Trials

Clinical Trials
Not Available

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 Solubility11.4 mg/mLALOGPS
logP0.64ALOGPS
logP0.74ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.69 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity44.6 m3·mol-1ChemAxon
Polarizability19.75 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9956
Blood Brain Barrier+0.9617
Caco-2 permeable+0.6684
P-glycoprotein substrateNon-substrate0.5384
P-glycoprotein inhibitor INon-inhibitor0.7381
P-glycoprotein inhibitor IINon-inhibitor0.8763
Renal organic cation transporterNon-inhibitor0.8289
CYP450 2C9 substrateNon-substrate0.8849
CYP450 2D6 substrateNon-substrate0.846
CYP450 3A4 substrateNon-substrate0.6401
CYP450 1A2 substrateNon-inhibitor0.8245
CYP450 2C9 inhibitorNon-inhibitor0.9147
CYP450 2D6 inhibitorNon-inhibitor0.9348
CYP450 2C19 inhibitorNon-inhibitor0.9136
CYP450 3A4 inhibitorNon-inhibitor0.9682
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8896
Ames testNon AMES toxic0.7933
CarcinogenicityCarcinogens 0.5528
BiodegradationNot ready biodegradable0.5093
Rat acute toxicity1.5452 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8567
hERG inhibition (predictor II)Non-inhibitor0.7523
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
GC-MS Spectrum - EI-BGC-MSsplash10-0592-9000000000-4e9ad418fc4bb959f015
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

Taxonomy

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
Dialkyl ether / Hydrocarbon derivative / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
polyether (CHEBI:44664)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Serine hydrolase activity
Specific Function
Terminates signal transduction at the neuromuscular junction by rapid hydrolysis of the acetylcholine released into the synaptic cleft. Role in neuronal apoptosis.
Gene Name
ACHE
Uniprot ID
P22303
Uniprot Name
Acetylcholinesterase
Molecular Weight
67795.525 Da
References
  1. 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:10592235]
Kind
Protein
Organism
Bacillus subtilis (strain 168)
Pharmacological action
Unknown
General Function
Beta-n-acetylhexosaminidase activity
Specific Function
Plays a role in peptidoglycan recycling by cleaving the terminal beta-1,4-linked N-acetylglucosamine (GlcNAc) from peptide-linked peptidoglycan fragments, giving rise to free GlcNAc, anhydro-N-acet...
Gene Name
nagZ
Uniprot ID
P40406
Uniprot Name
Beta-hexosaminidase
Molecular Weight
70579.905 Da
References
  1. 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:10592235]
Kind
Protein
Organism
Acinetobacter sp. (strain ADP1)
Pharmacological action
Unknown
General Function
Phosphoenolpyruvate-protein phosphotransferase activity
Specific Function
Not Available
Gene Name
ptsP
Uniprot ID
Q6FEW8
Uniprot Name
Phosphoenolpyruvate-protein phosphotransferase
Molecular Weight
85543.425 Da
References
  1. 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:10592235]

Drug created on September 15, 2010 15:31 / Updated on December 01, 2017 16:03