Explore a selection of our essential drug information below, or:
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
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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 ATumor necrosis factor ligand superfamily member 13B inhibitorHumans USubtilisin Carlsberg Not Available Bacillus licheniformis UEpsin-1 Not Available Humans UStructural polyprotein Not Available SINV UTransforming growth factor beta-3 proprotein 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
- 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 201 more
Clinical Trials
- Clinical Trials
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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
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 105.8920425 predictedDarkChem Lite v0.1.0 [M-H]- 125.41868 predictedDeepCCS 1.0 (2019) [M+H]+ 106.6224425 predictedDarkChem Lite v0.1.0 [M+H]+ 127.91316 predictedDeepCCS 1.0 (2019) [M+Na]+ 106.2869425 predictedDarkChem Lite v0.1.0 [M+Na]+ 136.20401 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General 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-cell function and the regulation of humoral immunity. A third B-cell specific BAFF-receptor (BAFFR/BR3) promotes the survival of mature B-cells and the B-cell response
- Specific Function
- cytokine activity
- Gene Name
- TNFSF13B
- Uniprot ID
- Q9Y275
- Uniprot Name
- Tumor necrosis factor ligand superfamily member 13B
- Molecular Weight
- 31222.48 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
- Kind
- Protein
- Organism
- Bacillus licheniformis
- Pharmacological action
- Unknown
- General Function
- Subtilisin is an extracellular alkaline serine protease, it catalyzes the hydrolysis of proteins and peptide amides (PubMed:11109488, Ref.4). Shows high specificity for aromatic and hydrophobic amino acids in the P1 substrate position (PubMed:11109488). May play an important role in the degradation of feather keratin (PubMed:11109488).
- Specific Function
- metal ion binding
- 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
- 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). Regulates receptor-mediated endocytosis (PubMed:10393179, PubMed:10557078)
- Specific Function
- clathrin binding
- 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
- Capsid protein Forms an icosahedral capsid with a T=4 symmetry composed of 240 copies of the capsid protein surrounded by a lipid membrane through which penetrate 80 spikes composed of trimers of E1-E2 heterodimers (PubMed:8415660). The capsid protein binds to the viral RNA genome at a site adjacent to a ribosome binding site for viral genome translation following genome release (By similarity). Possesses a protease activity that results in its autocatalytic cleavage from the nascent structural protein (PubMed:1944569). Following its self-cleavage, the capsid protein transiently associates with ribosomes, and within several minutes the protein binds to viral RNA and rapidly assembles into icosahedric core particles (By similarity). The resulting nucleocapsid eventually associates with the cytoplasmic domain of the spike glycoprotein E2 at the cell membrane, leading to budding and formation of mature virions (PubMed:9143274). In case of infection, new virions attach to target cells and after clathrin-mediated endocytosis their membrane fuses with the host endosomal membrane (By similarity). This leads to the release of the nucleocapsid into the cytoplasm, followed by an uncoating event necessary for the genomic RNA to become accessible (By similarity). The uncoating might be triggered by the interaction of capsid proteins with ribosomes (PubMed:3656418). Binding of ribosomes would release the genomic RNA since the same region is genomic RNA-binding and ribosome-binding (By similarity). Specifically inhibits interleukin-1 receptor-associated kinase 1/IRAK1-dependent signaling during viral entry, representing a means by which the alphaviruses may evade innate immune detection and activation prior to viral gene expression (PubMed:33673546).
- Specific Function
- RNA binding
- 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
- Transforming growth factor beta-3 proprotein: Precursor of the Latency-associated peptide (LAP) and Transforming growth factor beta-3 (TGF-beta-3) chains, which constitute the regulatory and active subunit of TGF-beta-3, respectively
- Specific Function
- cytokine activity
- Gene Name
- TGFB3
- Uniprot ID
- P10600
- Uniprot Name
- Transforming growth factor beta-3 proprotein
- 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 August 26, 2024 19:22