Identification
- Generic Name
- Tropinone
- DrugBank Accession Number
- DB01874
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Tropinone (DB01874)
- Weight
- Average: 139.1949
Monoisotopic: 139.099714043 - Chemical Formula
- C8H13NO
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- 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
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 43 °C PhysProp boiling point (°C) 227 °C PhysProp - Predicted Properties
Property Value Source Water Solubility 541.0 mg/mL ALOGPS logP 0.44 ALOGPS logP 0.7 Chemaxon logS 0.59 ALOGPS pKa (Strongest Acidic) 18.86 Chemaxon pKa (Strongest Basic) 8.88 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 20.31 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 39.34 m3·mol-1 Chemaxon Polarizability 15.35 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9541 Blood Brain Barrier + 0.9908 Caco-2 permeable + 0.7818 P-glycoprotein substrate Non-substrate 0.6305 P-glycoprotein inhibitor I Non-inhibitor 0.5665 P-glycoprotein inhibitor II Non-inhibitor 0.9834 Renal organic cation transporter Inhibitor 0.7051 CYP450 2C9 substrate Non-substrate 0.7717 CYP450 2D6 substrate Non-substrate 0.5777 CYP450 3A4 substrate Substrate 0.5932 CYP450 1A2 substrate Non-inhibitor 0.9351 CYP450 2C9 inhibitor Non-inhibitor 0.9287 CYP450 2D6 inhibitor Non-inhibitor 0.8656 CYP450 2C19 inhibitor Non-inhibitor 0.9039 CYP450 3A4 inhibitor Non-inhibitor 0.9944 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9809 Ames test Non AMES toxic 0.752 Carcinogenicity Non-carcinogens 0.9724 Biodegradation Ready biodegradable 0.5498 Rat acute toxicity 2.2288 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.717 hERG inhibition (predictor II) Non-inhibitor 0.8863
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 126.2364372 predictedDarkChem Lite v0.1.0 [M-H]- 128.78139 predictedDeepCCS 1.0 (2019) [M+H]+ 126.9334372 predictedDarkChem Lite v0.1.0 [M+H]+ 131.17694 predictedDeepCCS 1.0 (2019) [M+Na]+ 126.4632372 predictedDarkChem Lite v0.1.0 [M+Na]+ 138.379 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52