Identification
- Generic Name
- 2-{2-[2-2-(Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethanol
- DrugBank Accession Number
- DB04332
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-{2-[2-2-(Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethanol (DB04332)
- Weight
- Average: 208.2521
Monoisotopic: 208.13107375 - Chemical Formula
- C9H20O5
- 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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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.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
- ZNYRFEPBTVGZDN-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H20O5/c1-11-4-5-13-8-9-14-7-6-12-3-2-10/h10H,2-9H2,1H3
- IUPAC Name
- 2,5,8,11-tetraoxatridecan-13-ol
- SMILES
- COCCOCCOCCOCCO
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0062236
- PubChem Compound
- 90263
- PubChem Substance
- 46507833
- ChemSpider
- 81488
- ChEMBL
- CHEMBL1232586
- ZINC
- ZINC000001580161
- PDBe Ligand
- ETE
- PDB Entries
- 1mxg / 2d1g / 2g50 / 2o95 / 2vro / 2yl6 / 3b88 / 3cx4 / 3q2a / 4klx … show 23 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 31.8 mg/mL ALOGPS logP -0.42 ALOGPS logP -0.71 Chemaxon logS -0.82 ALOGPS pKa (Strongest Acidic) 15.12 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 57.15 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 52.44 m3·mol-1 Chemaxon Polarizability 23.96 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 + 0.9274 Blood Brain Barrier + 0.9105 Caco-2 permeable + 0.5732 P-glycoprotein substrate Substrate 0.5535 P-glycoprotein inhibitor I Non-inhibitor 0.783 P-glycoprotein inhibitor II Non-inhibitor 0.7193 Renal organic cation transporter Non-inhibitor 0.828 CYP450 2C9 substrate Non-substrate 0.7857 CYP450 2D6 substrate Non-substrate 0.8293 CYP450 3A4 substrate Non-substrate 0.6551 CYP450 1A2 substrate Non-inhibitor 0.9272 CYP450 2C9 inhibitor Non-inhibitor 0.9134 CYP450 2D6 inhibitor Non-inhibitor 0.9653 CYP450 2C19 inhibitor Non-inhibitor 0.9027 CYP450 3A4 inhibitor Non-inhibitor 0.9669 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9838 Ames test Non AMES toxic 0.8993 Carcinogenicity Non-carcinogens 0.7648 Biodegradation Ready biodegradable 0.7562 Rat acute toxicity 1.1820 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8542 hERG inhibition (predictor II) Non-inhibitor 0.8125
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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52