2-(2-{2-[2-(2-Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol
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Identification
- Generic Name
- 2-(2-{2-[2-(2-Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Ethoxy)-Ethanol
- DrugBank Accession Number
- DB02042
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 252.3047
Monoisotopic: 252.1572885 - Chemical Formula
- C11H24O6
- 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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UActVA 6 protein Not Available Streptomyces coelicolor UmRNA interferase EndoA Not Available Bacillus subtilis (strain 168) - 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
- SLNYBUIEAMRFSZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H24O6/c1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12/h12H,2-11H2,1H3
- IUPAC Name
- 2,5,8,11,14-pentaoxahexadecan-16-ol
- SMILES
- COCCOCCOCCOCCOCCO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 90255
- PubChem Substance
- 46507262
- ChemSpider
- 81480
- ChEMBL
- CHEMBL1229767
- ZINC
- ZINC000005210101
- PDBe Ligand
- 1PG
- PDB Entries
- 1d7b / 1d7c / 1d7d / 1e0b / 1i4f / 1n5s / 1ne8 / 1pin / 1pl3 / 1up0 … show 79 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 4.22 mg/mL ALOGPS logP -0.42 ALOGPS logP -0.75 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 15.12 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 66.38 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 63.48 m3·mol-1 Chemaxon Polarizability 29.33 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 MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-05fs-9400000000-b26568cf8668f62ec84b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9400000000-23934b78f27b4b10985a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01ot-9200000000-6da4e5349c31b1e332fc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0592-9100000000-6a48bd48f496fbac3cf1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9300000000-645bf49c05c70a93267b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-08fr-9100000000-2734ecc86e6e3fc1d974 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]- 150.7820935 predictedDarkChem Lite v0.1.0 [M-H]- 174.1007416 predictedDarkChem Lite v0.1.0 [M-H]- 148.95323 predictedDeepCCS 1.0 (2019) [M+H]+ 149.7498308 predictedDarkChem Lite v0.1.0 [M+H]+ 173.5832416 predictedDarkChem Lite v0.1.0 [M+H]+ 152.97318 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.6590377 predictedDarkChem Lite v0.1.0 [M+Na]+ 162.16823 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsActVA 6 protein
- Kind
- Protein
- Organism
- Streptomyces coelicolor
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Not Available
- Gene Name
- actVA 6
- Uniprot ID
- Q53908
- Uniprot Name
- ActVA 6 protein
- Molecular Weight
- 12099.61 Da
2. DetailsmRNA interferase EndoA
- Kind
- Protein
- Organism
- Bacillus subtilis (strain 168)
- Pharmacological action
- Unknown
- General Function
- Rna binding
- Specific Function
- Toxic component of a type II toxin-antitoxin (TA) module. Specific for 5'-UACAU-3' sequences, cleaving after the first U (PubMed:21763692). Yields cleavage products with 3' phosphate and 5' hydroxy...
- Gene Name
- ndoA
- Uniprot ID
- P96622
- Uniprot Name
- Endoribonuclease EndoA
- Molecular Weight
- 12977.845 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52