1,4-Diethylene Dioxide

Identification

Name
1,4-Diethylene Dioxide
Accession Number
DB03316  (EXPT01208)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
J8A3S10O7S
CAS number
Not Available
Weight
Average: 88.1051
Monoisotopic: 88.0524295
Chemical Formula
C4H8O2
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USubtilisin CarlsbergNot AvailableBacillus licheniformis
UTumor necrosis factor ligand superfamily member 13BNot AvailableHuman
UEpsin-1Not AvailableHuman
UStructural polyproteinNot AvailableSINV
UTransforming growth factor beta-3Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C14440
PubChem Compound
31275
PubChem Substance
46505597
ChemSpider
29015
ChEBI
47032
ChEMBL
CHEMBL453716
HET
DIO
PDB Entries
1af4 / 1bfu / 1dc1 / 1fv0 / 1g29 / 1h0a / 1kkh / 1kmq / 1kxg / 1lvo
show 149 more

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility283.0 mg/mLALOGPS
logP-0.23ALOGPS
logP-0.094ChemAxon
logS0.51ALOGPS
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity22.09 m3·mol-1ChemAxon
Polarizability8.97 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9846
Blood Brain Barrier+0.9762
Caco-2 permeable+0.6406
P-glycoprotein substrateNon-substrate0.7055
P-glycoprotein inhibitor INon-inhibitor0.9338
P-glycoprotein inhibitor IINon-inhibitor0.9807
Renal organic cation transporterNon-inhibitor0.758
CYP450 2C9 substrateNon-substrate0.8964
CYP450 2D6 substrateNon-substrate0.8272
CYP450 3A4 substrateNon-substrate0.7651
CYP450 1A2 substrateNon-inhibitor0.8674
CYP450 2C9 inhibitorNon-inhibitor0.8987
CYP450 2D6 inhibitorNon-inhibitor0.9587
CYP450 2C19 inhibitorNon-inhibitor0.8661
CYP450 3A4 inhibitorNon-inhibitor0.982
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9459
Ames testNon AMES toxic0.9133
CarcinogenicityNon-carcinogens0.8754
BiodegradationNot ready biodegradable0.777
Rat acute toxicity1.3531 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7094
hERG inhibition (predictor II)Non-inhibitor0.9431
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - EI-BGC-MSsplash10-0570-9000000000-fdad6aa284c3554c651b
Mass Spectrum (Electron Ionization)MSsplash10-004i-9000000000-fabd529b7bd7382fe095
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

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
Para-dioxane / Oxacycle / Ether / Dialkyl ether / Organic oxygen compound / Hydrocarbon derivative / Organooxygen compound / Aliphatic heteromonocyclic compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
dioxane (CHEBI:47032) / a small molecule (CPD0-1682)

Targets

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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
Kind
Protein
Organism
Human
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
Kind
Protein
Organism
Human
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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. [PubMed:10592235]
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
Kind
Protein
Organism
Human
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:11