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Identification
Name1,4-Diethylene Dioxide
Accession NumberDB03316  (EXPT01208)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 88.1051
Monoisotopic: 88.0524295
Chemical FormulaC4H8O2
InChI KeyInChIKey=RYHBNJHYFVUHQT-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
IUPAC Name
1,4-dioxane
SMILES
C1COCCO1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassDioxanes
Subclass1,4-Dioxanes
Direct parent1,4-Dioxanes
Alternative parentsPolyamines; Ethers
Substituentspolyamine; ether
Classification descriptionThis compound belongs to the 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.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Non-inhibitor 0.8987
CYP450 2D6 substrate Non-inhibitor 0.9587
CYP450 2C19 substrate Non-inhibitor 0.8661
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.83e+02 g/lALOGPS
logP-0.23ALOGPS
logP-0.094ChemAxon
logS0.51ALOGPS
pKa (strongest basic)-3.9ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count0ChemAxon
polar surface area18.46ChemAxon
rotatable bond count0ChemAxon
refractivity22.09ChemAxon
polarizability8.97ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound31275
PubChem Substance46505597
ChEBI47032
ChEMBL
HETDIO
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Subtilisin Carlsberg

Kind: protein

Organism: Bacillus licheniformis

Pharmacological action: unknown

Components

Name UniProt ID Details
Subtilisin Carlsberg P00780 Details

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
  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

2. Tumor necrosis factor ligand superfamily member 13B

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Tumor necrosis factor ligand superfamily member 13B Q9Y275 Details

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
  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

3. Epsin-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Epsin-1 Q9Y6I3 Details

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
  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
  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

4. Structural polyprotein

Kind: protein

Organism: SINV

Pharmacological action: unknown

Components

Name UniProt ID Details
Structural polyprotein P03316 Details

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
  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

5. Transforming growth factor beta-3

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Transforming growth factor beta-3 P10600 Details

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
  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
  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

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:21