Identification
- Generic Name
- 1,4-Dioxane
- DrugBank Accession Number
- DB03316
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1,4-Dioxane (DB03316)
- Weight
- Average: 88.1051
Monoisotopic: 88.0524295 - Chemical Formula
- C4H8O2
- Synonyms
- 1,4-dioxacyclohexane
- 1,4-Dioxan
- 1,4-Dioxane
- di(ethylene oxide)
- Dioxan-1,4
- Dioxane-1,4
- glycol ethylene ether
- p-Dioxane
- tetrahydro-1,4-dioxin
- tetrahydro-p-dioxin
- tetrahydro-para-dioxin
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 USubtilisin Carlsberg Not Available Bacillus licheniformis UTumor necrosis factor ligand superfamily member 13B Not Available Humans UEpsin-1 Not Available Humans UStructural polyprotein Not Available SINV UTransforming growth factor beta-3 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.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 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Dioxanes
- Sub Class
- 1,4-dioxanes
- Direct Parent
- 1,4-dioxanes
- Alternative Parents
- Oxacyclic compounds / Dialkyl ethers / Hydrocarbon derivatives
- Substituents
- Aliphatic heteromonocyclic compound / Dialkyl ether / Ether / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Oxacycle / Para-dioxane
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- dioxane (CHEBI:47032) / a small molecule (CPD0-1682)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- J8A3S10O7S
- CAS number
- 123-91-1
- InChI Key
- RYHBNJHYFVUHQT-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
- IUPAC Name
- 1,4-dioxane
- SMILES
- C1COCCO1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C14440
- PubChem Compound
- 31275
- PubChem Substance
- 46505597
- ChemSpider
- 29015
- ChEBI
- 47032
- ChEMBL
- CHEMBL453716
- ZINC
- ZINC000001648204
- PDBe Ligand
- DIO
- Wikipedia
- 1,4-Dioxane
- PDB Entries
- 1af4 / 1bfu / 1dc1 / 1fv0 / 1g29 / 1h0a / 1kkh / 1kmq / 1kxg / 1lvo … show 189 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 283.0 mg/mL ALOGPS logP -0.23 ALOGPS logP -0.094 ChemAxon logS 0.51 ALOGPS pKa (Strongest Basic) -3.9 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 2 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 18.46 Å2 ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 22.09 m3·mol-1 ChemAxon Polarizability 8.97 Å3 ChemAxon Number of Rings 1 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 + 0.9846 Blood Brain Barrier + 0.9762 Caco-2 permeable + 0.6406 P-glycoprotein substrate Non-substrate 0.7055 P-glycoprotein inhibitor I Non-inhibitor 0.9338 P-glycoprotein inhibitor II Non-inhibitor 0.9807 Renal organic cation transporter Non-inhibitor 0.758 CYP450 2C9 substrate Non-substrate 0.8964 CYP450 2D6 substrate Non-substrate 0.8272 CYP450 3A4 substrate Non-substrate 0.7651 CYP450 1A2 substrate Non-inhibitor 0.8674 CYP450 2C9 inhibitor Non-inhibitor 0.8987 CYP450 2D6 inhibitor Non-inhibitor 0.9587 CYP450 2C19 inhibitor Non-inhibitor 0.8661 CYP450 3A4 inhibitor Non-inhibitor 0.982 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9459 Ames test Non AMES toxic 0.9133 Carcinogenicity Non-carcinogens 0.8754 Biodegradation Not ready biodegradable 0.777 Rat acute toxicity 1.3531 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7094 hERG inhibition (predictor II) Non-inhibitor 0.9431
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key GC-MS Spectrum - EI-B GC-MS splash10-0570-9000000000-fdad6aa284c3554c651b Mass Spectrum (Electron Ionization) MS splash10-004i-9000000000-fabd529b7bd7382fe095 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 1H NMR Spectrum 1D NMR Not Applicable 13C NMR Spectrum 1D NMR Not Applicable
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Bacillus licheniformis
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Subtilisin is an extracellular alkaline serine protease, it catalyzes the hydrolysis of proteins and peptide amides.
- Gene Name
- apr
- Uniprot ID
- P00780
- Uniprot Name
- Subtilisin Carlsberg
- Molecular Weight
- 38907.64 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor binding
- Specific Function
- Cytokine that binds to TNFRSF13B/TACI and TNFRSF17/BCMA. TNFSF13/APRIL binds to the same 2 receptors. Together, they form a 2 ligands -2 receptors pathway involved in the stimulation of B- and T-ce...
- Gene Name
- TNFSF13B
- Uniprot ID
- Q9Y275
- Uniprot Name
- Tumor necrosis factor ligand superfamily member 13B
- Molecular Weight
- 31222.48 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Lipid binding
- Specific Function
- Binds to membranes enriched in phosphatidylinositol 4,5-bisphosphate (PtdIns(4,5)P2). Modifies membrane curvature and facilitates the formation of clathrin-coated invaginations (By similarity). Reg...
- Gene Name
- EPN1
- Uniprot ID
- Q9Y6I3
- Uniprot Name
- Epsin-1
- Molecular Weight
- 60292.655 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]
- Kind
- Protein
- Organism
- SINV
- Pharmacological action
- Unknown
- General Function
- Ubiquitin-like protein ligase binding
- Specific Function
- Capsid protein possesses a protease activity that results in its autocatalytic cleavage from the nascent structural protein. Following its self-cleavage, the capsid protein transiently associates w...
- Gene Name
- Not Available
- Uniprot ID
- P03316
- Uniprot Name
- Structural polyprotein
- Molecular Weight
- 136764.73 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Type iii transforming growth factor beta receptor binding
- Specific Function
- Involved in embryogenesis and cell differentiation.
- Gene Name
- TGFB3
- Uniprot ID
- P10600
- Uniprot Name
- Transforming growth factor beta-3
- Molecular Weight
- 47327.895 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