2-(2-{2-[2-(2-{2-[2-(2-Ethoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol, Polyethyleneglycol Peg400

Identification

Name
2-(2-{2-[2-(2-{2-[2-(2-Ethoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol, Polyethyleneglycol Peg400
Accession Number
DB03556  (EXPT02539)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 398.4889
Monoisotopic: 398.251582814
Chemical Formula
C18H38O9
InChI Key
CUDPPTPIUWYGFI-UHFFFAOYSA-N
InChI
InChI=1S/C18H38O9/c1-2-20-5-6-22-9-10-24-13-14-26-17-18-27-16-15-25-12-11-23-8-7-21-4-3-19/h19H,2-18H2,1H3
IUPAC Name
3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol
SMILES
CCOCCOCCOCCOCCOCCOCCOCCOCCO

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCarbonyl reductase [NADPH] 1Not AvailableHuman
UDevB proteinNot AvailableVibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
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
657096
PubChem Substance
46506675
ChemSpider
571299
HET
PE5
PDB Entries
1u3a / 1wma / 1y89 / 1z5p / 2oa5 / 2r09 / 2woq / 2yeq / 3bx8 / 3c1q
show 42 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 Solubility0.232 mg/mLALOGPS
logP-0.38ALOGPS
logP-0.54ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area94.07 Å2ChemAxon
Rotatable Bond Count24ChemAxon
Refractivity101.36 m3·mol-1ChemAxon
Polarizability47.77 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9628
Blood Brain Barrier+0.8708
Caco-2 permeable+0.5519
P-glycoprotein substrateSubstrate0.5745
P-glycoprotein inhibitor INon-inhibitor0.747
P-glycoprotein inhibitor IINon-inhibitor0.7938
Renal organic cation transporterNon-inhibitor0.8562
CYP450 2C9 substrateNon-substrate0.8066
CYP450 2D6 substrateNon-substrate0.8479
CYP450 3A4 substrateNon-substrate0.6649
CYP450 1A2 substrateNon-inhibitor0.9043
CYP450 2C9 inhibitorNon-inhibitor0.9001
CYP450 2D6 inhibitorNon-inhibitor0.9443
CYP450 2C19 inhibitorNon-inhibitor0.8977
CYP450 3A4 inhibitorNon-inhibitor0.9052
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9535
Ames testNon AMES toxic0.9163
CarcinogenicityNon-carcinogens0.6677
BiodegradationReady biodegradable0.778
Rat acute toxicity1.3932 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8657
hERG inhibition (predictor II)Non-inhibitor0.6798
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Ethers
Direct Parent
Polyethylene glycols
Alternative Parents
Primary alcohols / Hydrocarbon derivatives
Substituents
Polyethylene glycol / Hydrocarbon derivative / Primary alcohol / Alcohol / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Prostaglandin-e2 9-reductase activity
Specific Function
NADPH-dependent reductase with broad substrate specificity. Catalyzes the reduction of a wide variety of carbonyl compounds including quinones, prostaglandins, menadione, plus various xenobiotics. ...
Gene Name
CBR1
Uniprot ID
P16152
Uniprot Name
Carbonyl reductase [NADPH] 1
Molecular Weight
30374.73 Da
Kind
Protein
Organism
Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
Pharmacological action
Unknown
General Function
6-phosphogluconolactonase activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q9KL51
Uniprot Name
DevB protein
Molecular Weight
25803.885 Da

Enzymes

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Prostaglandin-e2 9-reductase activity
Specific Function
NADPH-dependent reductase with broad substrate specificity. Catalyzes the reduction of a wide variety of carbonyl compounds including quinones, prostaglandins, menadione, plus various xenobiotics. ...
Gene Name
CBR1
Uniprot ID
P16152
Uniprot Name
Carbonyl reductase [NADPH] 1
Molecular Weight
30374.73 Da

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:15