Heptaethylene glycol

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Heptaethylene glycol
DrugBank Accession Number
DB03394
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 326.3832
Monoisotopic: 326.194067936
Chemical Formula
C14H30O8
Synonyms
  • 3,6,9,12,15,18-hexaoxaeicosane-1,20-diol
  • Heptaethylene glycol, Peg330

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCarbonyl reductase [NADPH] 1Not AvailableHumans
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
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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.
DrugInteraction
Antihemophilic factor (recombinant), PEGylatedThe therapeutic efficacy of Antihemophilic factor (recombinant), PEGylated can be decreased when used in combination with Heptaethylene glycol.
Certolizumab pegolThe therapeutic efficacy of Certolizumab pegol can be decreased when used in combination with Heptaethylene glycol.
Damoctocog alfa pegolThe therapeutic efficacy of Damoctocog alfa pegol can be decreased when used in combination with Heptaethylene glycol.
ElapegademaseThe therapeutic efficacy of Elapegademase can be decreased when used in combination with Heptaethylene glycol.
LipegfilgrastimThe therapeutic efficacy of Lipegfilgrastim can be decreased when used in combination with Heptaethylene glycol.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Alcohol / Aliphatic acyclic compound / Hydrocarbon derivative / Polyethylene glycol / Primary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
poly(ethylene glycol) (CHEBI:44748)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
5617-32-3
InChI Key
XPJRQAIZZQMSCM-UHFFFAOYSA-N
InChI
InChI=1S/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2
IUPAC Name
3,6,9,12,15,18-hexaoxaicosane-1,20-diol
SMILES
OCCOCCOCCOCCOCCOCCOCCO

References

General References
Not Available
Human Metabolome Database
HMDB0061835
PubChem Compound
79718
PubChem Substance
46504978
ChemSpider
72017
ChEBI
44748
ZINC
ZINC000005178829
PDBe Ligand
P33
PDB Entries
1oxn / 1oxq / 1oy7 / 1t0t / 1vg9 / 1wma / 1y4l / 1zzm / 2aaw / 2afv
show 103 more

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 Solubility1.55 mg/mLALOGPS
logP-0.65ALOGPS
logP-1.5Chemaxon
logS-2.3ALOGPS
pKa (Strongest Acidic)14.82Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area95.84 Å2Chemaxon
Rotatable Bond Count19Chemaxon
Refractivity80.81 m3·mol-1Chemaxon
Polarizability37.93 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8022
Blood Brain Barrier+0.7177
Caco-2 permeable-0.6047
P-glycoprotein substrateNon-substrate0.5512
P-glycoprotein inhibitor INon-inhibitor0.871
P-glycoprotein inhibitor IINon-inhibitor0.5686
Renal organic cation transporterNon-inhibitor0.8556
CYP450 2C9 substrateNon-substrate0.855
CYP450 2D6 substrateNon-substrate0.8718
CYP450 3A4 substrateNon-substrate0.7379
CYP450 1A2 substrateNon-inhibitor0.9373
CYP450 2C9 inhibitorNon-inhibitor0.9171
CYP450 2D6 inhibitorNon-inhibitor0.9671
CYP450 2C19 inhibitorNon-inhibitor0.9138
CYP450 3A4 inhibitorNon-inhibitor0.9509
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9547
Ames testNon AMES toxic0.8251
CarcinogenicityNon-carcinogens0.7438
BiodegradationReady biodegradable0.6178
Rat acute toxicity0.9772 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8496
hERG inhibition (predictor II)Non-inhibitor0.8278
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-MSsplash10-07fr-6970000000-dbcac2531c388222152d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05ot-7955000000-48a8a07108430d507547
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0h03-7892000000-86e9f404cc2eaa0643f9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01rt-9541000000-5d3fa5c8b9e553585daa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fv-8973000000-fed98ad8a2d601e0d4ee
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9200000000-3413db70980dac482d7e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-053r-4900000000-1974310e3257f483a0d9
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-200.8120481
predicted
DarkChem Lite v0.1.0
[M-H]-201.4405481
predicted
DarkChem Lite v0.1.0
[M-H]-161.66808
predicted
DeepCCS 1.0 (2019)
[M+H]+193.7447481
predicted
DarkChem Lite v0.1.0
[M+H]+194.0794481
predicted
DarkChem Lite v0.1.0
[M+H]+165.36348
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.0394481
predicted
DarkChem Lite v0.1.0
[M+Na]+194.2809481
predicted
DarkChem Lite v0.1.0
[M+Na]+174.8283
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
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 at June 13, 2005 13:24 / Updated at June 12, 2020 16:52