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Tropinone

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Overview

Structure
DrugBank ID
DB01874
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
Tropinone
DrugBank Accession Number
DB01874
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 139.1949
Monoisotopic: 139.099714043
Chemical Formula
C8H13NO
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
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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
Chemical TaxonomyProvided by Classyfire
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
Aliphatic heteropolycyclic compound / Amine / Azacycle / Carbonyl group / Cyclic ketone / Hydrocarbon derivative / Ketone / N-alkylpyrrolidine / Organic nitrogen compound / Organic oxide
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
tropane alkaloid (CHEBI:16656)
Affected organisms
Not Available

Chemical Identifiers

UNII
2A8CC8KA5F
CAS number
532-24-1
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

References

General References
Not Available
KEGG Compound
C00783
PubChem Compound
446337
PubChem Substance
46508221
ChemSpider
393722
ChEBI
16656
ZINC
ZINC000012359923
PDBe Ligand
TNE
Wikipedia
Tropinone
PDB Entries
1ipf / 1xhl

Clinical Trials

Clinical Trials
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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)18.86Chemaxon
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-MSsplash10-01sj-9400000000-a9d753a8cff84c37883a
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
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-e33d67c3348ac587eb96
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-2021e2c475ea137e426c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dj-6900000000-139573bd03896ad9898a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-2900000000-e8b67b6cc846638d9134
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fu-9700000000-b5e98e348b4ce11e108c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00l5-9000000000-7f0f07c46f9caebf154f
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]-126.2364372
predicted
DarkChem Lite v0.1.0
[M-H]-128.78139
predicted
DeepCCS 1.0 (2019)
[M+H]+126.9334372
predicted
DarkChem Lite v0.1.0
[M+H]+131.17694
predicted
DeepCCS 1.0 (2019)
[M+Na]+126.4632372
predicted
DarkChem Lite v0.1.0
[M+Na]+138.379
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52