Heptaethylene glycol
Star0
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
Target Actions Organism UCarbonyl reductase [NADPH] 1 Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareAntihemophilic factor (recombinant), PEGylated The therapeutic efficacy of Antihemophilic factor (recombinant), PEGylated can be decreased when used in combination with Heptaethylene glycol. Certolizumab pegol The therapeutic efficacy of Certolizumab pegol can be decreased when used in combination with Heptaethylene glycol. Damoctocog alfa pegol The therapeutic efficacy of Damoctocog alfa pegol can be decreased when used in combination with Heptaethylene glycol. Elapegademase The therapeutic efficacy of Elapegademase can be decreased when used in combination with Heptaethylene glycol. Lipegfilgrastim The 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
- External Links
- 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
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
Property Value Source Water Solubility 1.55 mg/mL ALOGPS logP -0.65 ALOGPS logP -1.5 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 14.82 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 95.84 Å2 Chemaxon Rotatable Bond Count 19 Chemaxon Refractivity 80.81 m3·mol-1 Chemaxon Polarizability 37.93 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8022 Blood Brain Barrier + 0.7177 Caco-2 permeable - 0.6047 P-glycoprotein substrate Non-substrate 0.5512 P-glycoprotein inhibitor I Non-inhibitor 0.871 P-glycoprotein inhibitor II Non-inhibitor 0.5686 Renal organic cation transporter Non-inhibitor 0.8556 CYP450 2C9 substrate Non-substrate 0.855 CYP450 2D6 substrate Non-substrate 0.8718 CYP450 3A4 substrate Non-substrate 0.7379 CYP450 1A2 substrate Non-inhibitor 0.9373 CYP450 2C9 inhibitor Non-inhibitor 0.9171 CYP450 2D6 inhibitor Non-inhibitor 0.9671 CYP450 2C19 inhibitor Non-inhibitor 0.9138 CYP450 3A4 inhibitor Non-inhibitor 0.9509 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9547 Ames test Non AMES toxic 0.8251 Carcinogenicity Non-carcinogens 0.7438 Biodegradation Ready biodegradable 0.6178 Rat acute toxicity 0.9772 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8496 hERG inhibition (predictor II) Non-inhibitor 0.8278
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-07fr-6970000000-dbcac2531c388222152d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-05ot-7955000000-48a8a07108430d507547 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0h03-7892000000-86e9f404cc2eaa0643f9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01rt-9541000000-5d3fa5c8b9e553585daa Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-08fv-8973000000-fed98ad8a2d601e0d4ee Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9200000000-3413db70980dac482d7e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-053r-4900000000-1974310e3257f483a0d9 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 200.8120481 predictedDarkChem Lite v0.1.0 [M-H]- 201.4405481 predictedDarkChem Lite v0.1.0 [M-H]- 161.66808 predictedDeepCCS 1.0 (2019) [M+H]+ 193.7447481 predictedDarkChem Lite v0.1.0 [M+H]+ 194.0794481 predictedDarkChem Lite v0.1.0 [M+H]+ 165.36348 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.0394481 predictedDarkChem Lite v0.1.0 [M+Na]+ 194.2809481 predictedDarkChem Lite v0.1.0 [M+Na]+ 174.8283 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCarbonyl reductase [NADPH] 1
- 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