Identification
- Generic Name
- Diglyme
- DrugBank Accession Number
- DB02935
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Diglyme (DB02935)
- Weight
- Average: 134.1736
Monoisotopic: 134.094294314 - Chemical Formula
- C6H14O3
- Synonyms
- 2,2'-oxybis(1-methoxyethane)
- 2,2'-oxybis[1-(methyloxy)ethane]
- 2,5,8-trioxanonane
- bis(2-methoxyethyl) ether
- di(2-methoxyethyl) ether
- diethylene glycol dimethyl ether
- External IDs
- NSC-59726
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
Target Actions Organism UEndoplasmin 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Ethers
- Direct Parent
- Dialkyl ethers
- Alternative Parents
- Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Dialkyl ether / Hydrocarbon derivative
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- polyether (CHEBI:46784)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- M4BH3X0MVZ
- CAS number
- 111-96-6
- InChI Key
- SBZXBUIDTXKZTM-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3
- IUPAC Name
- 1-methoxy-2-(2-methoxyethoxy)ethane
- SMILES
- COCCOCCOC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 8150
- PubChem Substance
- 46506526
- ChemSpider
- 13839575
- ChEBI
- 46784
- ChEMBL
- CHEMBL1234162
- ZINC
- ZINC000001689760
- PDBe Ligand
- M2M
- Wikipedia
- Diglyme
- PDB Entries
- 1qye / 4ed5 / 5is9 / 5isa / 5isb / 5isc / 5isd / 5isf / 5isg / 5ish … show 5 more
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
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 60.9 mg/mL ALOGPS logP 0.12 ALOGPS logP 0.031 Chemaxon logS -0.34 ALOGPS pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 27.69 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 35.1 m3·mol-1 Chemaxon Polarizability 15.5 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.991 Blood Brain Barrier + 0.9707 Caco-2 permeable + 0.6906 P-glycoprotein substrate Non-substrate 0.5606 P-glycoprotein inhibitor I Non-inhibitor 0.8045 P-glycoprotein inhibitor II Non-inhibitor 0.7715 Renal organic cation transporter Non-inhibitor 0.7913 CYP450 2C9 substrate Non-substrate 0.8711 CYP450 2D6 substrate Non-substrate 0.8128 CYP450 3A4 substrate Non-substrate 0.6272 CYP450 1A2 substrate Non-inhibitor 0.8846 CYP450 2C9 inhibitor Non-inhibitor 0.9399 CYP450 2D6 inhibitor Non-inhibitor 0.9665 CYP450 2C19 inhibitor Non-inhibitor 0.9193 CYP450 3A4 inhibitor Non-inhibitor 0.9863 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9651 Ames test Non AMES toxic 0.7242 Carcinogenicity Non-carcinogens 0.5524 Biodegradation Not ready biodegradable 0.589 Rat acute toxicity 1.4264 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8442 hERG inhibition (predictor II) Non-inhibitor 0.8642
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 130.9465111 predictedDarkChem Lite v0.1.0 [M-H]- 131.0082111 predictedDarkChem Lite v0.1.0 [M-H]- 131.16832 predictedDeepCCS 1.0 (2019) [M+H]+ 130.7017111 predictedDarkChem Lite v0.1.0 [M+H]+ 131.5899111 predictedDarkChem Lite v0.1.0 [M+H]+ 133.49089 predictedDeepCCS 1.0 (2019) [M+Na]+ 131.2198111 predictedDarkChem Lite v0.1.0 [M+Na]+ 131.2259111 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.02586 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Virion binding
- Specific Function
- Molecular chaperone that functions in the processing and transport of secreted proteins. When associated with CNPY3, required for proper folding of Toll-like receptors (By similarity). Functions in...
- Gene Name
- HSP90B1
- Uniprot ID
- P14625
- Uniprot Name
- Endoplasmin
- Molecular Weight
- 92468.06 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52