NAV

Chamazulene

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Chamazulene
DrugBank Accession Number
DB15931
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 184.282
Monoisotopic: 184.125200515
Chemical Formula
C14H16
Synonyms
  • Camazulene
  • Chamazulen
  • Dimethulene
External IDs
  • 208-449-6
  • BA-2784
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Z439UH6E5F
CAS number
529-05-5
InChI Key
GXGJIOMUZAGVEH-UHFFFAOYSA-N
InChI
InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3
IUPAC Name
7-ethyl-1,4-dimethylazulene
SMILES
CCC1=CC2=C(C)C=CC2=C(C)C=C1

References

General References
Not Available
Human Metabolome Database
HMDB0036470
KEGG Compound
C09633
ChemSpider
10268
ChEBI
3573
ChEMBL
CHEMBL495665
ZINC
ZINC000000968466
Wikipedia
Chamazulene

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.224 mg/mLALOGPS
logP4.8ALOGPS
logP4.95Chemaxon
logS-2.9ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area0 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity62.23 m3·mol-1Chemaxon
Polarizability23.05 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-c965414ac64b80b0f885
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-3369b501a8ce9daaa947
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-f0f99b532efa4f273935
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-82de9b4c36c1d8866f32
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-ca4a480534c83a6db439
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0lfu-0900000000-941d4c36cc00e96276b5
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-148.326632
predicted
DarkChem Lite v0.1.0
[M-H]-148.443932
predicted
DarkChem Lite v0.1.0
[M-H]-148.815232
predicted
DarkChem Lite v0.1.0
[M-H]-145.33987
predicted
DeepCCS 1.0 (2019)
[M+H]+147.69789
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.58607
predicted
DeepCCS 1.0 (2019)

Drug created at November 24, 2020 16:34 / Updated at November 25, 2020 17:34