Tropinone

Identification

Name
Tropinone
Accession Number
DB01874  (EXPT03077)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
532-24-1
Weight
Average: 139.1949
Monoisotopic: 139.099714043
Chemical Formula
C8H13NO
InChI Key
QQXLDOJGLXJCSE-KNVOCYPGSA-N
InChI
InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+
IUPAC Name
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILES
CN1[C@H]2CC[C@@H]1CC(=O)C2

Pharmacology

Indication
Not Available
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
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
C00783
PubChem Compound
446337
PubChem Substance
46508221
ChemSpider
393722
ChEBI
16656
HET
TNE
Wikipedia
Tropinone
PDB Entries
1ipf / 1xhl

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
PropertyValueSource
melting point (°C)43 °CPhysProp
boiling point (°C)227 °CPhysProp
Predicted Properties
PropertyValueSource
Water Solubility541.0 mg/mLALOGPS
logP0.44ALOGPS
logP0.7ChemAxon
logS0.59ALOGPS
pKa (Strongest Acidic)18.02ChemAxon
pKa (Strongest Basic)8.88ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.34 m3·mol-1ChemAxon
Polarizability15.35 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9541
Blood Brain Barrier+0.9908
Caco-2 permeable+0.7818
P-glycoprotein substrateNon-substrate0.6305
P-glycoprotein inhibitor INon-inhibitor0.5665
P-glycoprotein inhibitor IINon-inhibitor0.9834
Renal organic cation transporterInhibitor0.7051
CYP450 2C9 substrateNon-substrate0.7717
CYP450 2D6 substrateNon-substrate0.5777
CYP450 3A4 substrateSubstrate0.5932
CYP450 1A2 substrateNon-inhibitor0.9351
CYP450 2C9 inhibitorNon-inhibitor0.9287
CYP450 2D6 inhibitorNon-inhibitor0.8656
CYP450 2C19 inhibitorNon-inhibitor0.9039
CYP450 3A4 inhibitorNon-inhibitor0.9944
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9809
Ames testNon AMES toxic0.752
CarcinogenicityNon-carcinogens0.9724
BiodegradationReady biodegradable0.5498
Rat acute toxicity2.2288 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.717
hERG inhibition (predictor II)Non-inhibitor0.8863
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 - GC-MSGC-MSsplash10-001i-9200000000-50ae2dd4e148f8575c0a
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0006-0900000000-fe8433bc349aae509deb
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0006-2900000000-d2c41d702bca558ab696
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0002-9200000000-91526a9273de7453281c
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-05nb-9000000000-bbf7df2be455ea531bb7
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0a4i-9000000000-3f992a68fdd0a027991c

Taxonomy

Description
This compound belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.
Kingdom
Organic compounds
Super Class
Alkaloids and derivatives
Class
Tropane alkaloids
Sub Class
Not Available
Direct Parent
Tropane alkaloids
Alternative Parents
Piperidinones / N-alkylpyrrolidines / Trialkylamines / Cyclic ketones / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Tropane alkaloid / Piperidinone / Piperidine / N-alkylpyrrolidine / Pyrrolidine / Ketone / Tertiary amine / Tertiary aliphatic amine / Cyclic ketone / Azacycle
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
tropane alkaloid (CHEBI:16656)

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:07