NAV

Verbenone

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

Identification

Generic Name
Verbenone
DrugBank Accession Number
DB15977
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 150.221
Monoisotopic: 150.104465071
Chemical Formula
C10H14O
Synonyms
Not Available
External IDs
  • 201-292-4
  • FEMA NO. 4216
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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

Products

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Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
IFV46DXC6U
CAS number
80-57-9
InChI Key
DCSCXTJOXBUFGB-SFYZADRCSA-N
InChI
InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m1/s1
IUPAC Name
(1R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
SMILES
CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C

References

General References
Not Available
ChemSpider
59147
ChEBI
9955
ChEMBL
CHEMBL1409937
ZINC
ZINC000000967600
Wikipedia
Verbenone

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
Capsule
Suppository
Suppository200 MG
Suppository25 MG
Suppository50 MG
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.84 mg/mLALOGPS
logP2.3ALOGPS
logP2.24Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)18.42Chemaxon
pKa (Strongest Basic)-4.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area17.07 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity45.37 m3·mol-1Chemaxon
Polarizability17.35 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-0udi-0900000000-b34fa10af110d8d44b1f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-3d7332fa5fa0d8def919
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-98e05721b48a3ddb3058
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-34623a805f432214756f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-0900000000-095e0f94dd590aeadbdf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-a11081cfed7311db931e
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]-133.6240015
predicted
DarkChem Lite v0.1.0
[M+H]+134.3863015
predicted
DarkChem Lite v0.1.0
[M+Na]+133.8609015
predicted
DarkChem Lite v0.1.0

Drug created at December 03, 2020 18:45 / Updated at December 04, 2020 09:36