2-(2-{2-[2-(2-{2-[2-(2-Ethoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol, Polyethyleneglycol Peg400
Identification
- Generic Name
- 2-(2-{2-[2-(2-{2-[2-(2-Ethoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol, Polyethyleneglycol Peg400
- DrugBank Accession Number
- DB03556
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-(2-{2-[2-(2-{2-[2-(2-Ethoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol, Polyethyleneglycol Peg400 (DB03556)
- Weight
- Average: 398.4889
Monoisotopic: 398.251582814 - Chemical Formula
- C18H38O9
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCarbonyl reductase [NADPH] 1 Not Available Humans UDevB protein Not Available Vibrio 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.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.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 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
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 657096
- PubChem Substance
- 46506675
- ChemSpider
- 571299
- ZINC
- ZINC000012503749
- PDBe Ligand
- PE5
- PDB Entries
- 1u3a / 1wma / 1y89 / 1z5p / 2oa5 / 2r09 / 2woq / 2yeq / 3bx8 / 3c1q … show 54 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 0.232 mg/mL ALOGPS logP -0.38 ALOGPS logP -0.54 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 15.12 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 94.07 Å2 Chemaxon Rotatable Bond Count 24 Chemaxon Refractivity 101.36 m3·mol-1 Chemaxon Polarizability 47.77 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 + 0.9628 Blood Brain Barrier + 0.8708 Caco-2 permeable + 0.5519 P-glycoprotein substrate Substrate 0.5745 P-glycoprotein inhibitor I Non-inhibitor 0.747 P-glycoprotein inhibitor II Non-inhibitor 0.7938 Renal organic cation transporter Non-inhibitor 0.8562 CYP450 2C9 substrate Non-substrate 0.8066 CYP450 2D6 substrate Non-substrate 0.8479 CYP450 3A4 substrate Non-substrate 0.6649 CYP450 1A2 substrate Non-inhibitor 0.9043 CYP450 2C9 inhibitor Non-inhibitor 0.9001 CYP450 2D6 inhibitor Non-inhibitor 0.9443 CYP450 2C19 inhibitor Non-inhibitor 0.8977 CYP450 3A4 inhibitor Non-inhibitor 0.9052 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9535 Ames test Non AMES toxic 0.9163 Carcinogenicity Non-carcinogens 0.6677 Biodegradation Ready biodegradable 0.778 Rat acute toxicity 1.3932 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8657 hERG inhibition (predictor II) Non-inhibitor 0.6798
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
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
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52