Pseudotropine
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Identification
- Generic Name
- Pseudotropine
- DrugBank Accession Number
- DB04026
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 141.2108
Monoisotopic: 141.115364107 - Chemical Formula
- C8H15NO
- Synonyms
- (3-exo)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
- 1αH,5αH-tropan-3β-ol
- 3-pseudotropanol
- 3β-tropanol
- exo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
- pseudotropanol
- ψ-tropine
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
- 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
- Piperidines / N-alkylpyrrolidines / Trialkylamines / Secondary alcohols / Cyclic alcohols and derivatives / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic heteropolycyclic compound / Amine / Azacycle / Cyclic alcohol / Hydrocarbon derivative / N-alkylpyrrolidine / Organic nitrogen compound / Organic oxygen compound / Organoheterocyclic compound
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- tropane alkaloid (CHEBI:15742)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- L9Q7Z9D09L
- CAS number
- 135-97-7
- InChI Key
- CYHOMWAPJJPNMW-RNLVFQAGSA-N
- InChI
- InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-
- IUPAC Name
- (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
- SMILES
- [H][C@]12CC[C@]([H])(C[C@@]([H])(O)C1)N2C
References
- General References
- Not Available
- External Links
- KEGG Compound
- C02066
- PubChem Compound
- 449293
- PubChem Substance
- 46505646
- ChemSpider
- 10180560
- ChEBI
- 15742
- ChEMBL
- CHEMBL1235490
- ZINC
- ZINC000100019971
- PDBe Ligand
- PTO
- Wikipedia
- Pseudotropine
- PDB Entries
- 2ae2
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) 109 °C PhysProp boiling point (°C) 241 °C PhysProp - Predicted Properties
Property Value Source Water Solubility 645.0 mg/mL ALOGPS logP 0.86 ALOGPS logP 0.034 Chemaxon logS 0.66 ALOGPS pKa (Strongest Acidic) 15.16 Chemaxon pKa (Strongest Basic) 9.7 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 23.47 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 40.59 m3·mol-1 Chemaxon Polarizability 16.12 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 + 0.8604 Blood Brain Barrier + 0.9771 Caco-2 permeable + 0.7248 P-glycoprotein substrate Non-substrate 0.5616 P-glycoprotein inhibitor I Non-inhibitor 0.6967 P-glycoprotein inhibitor II Non-inhibitor 0.9935 Renal organic cation transporter Inhibitor 0.6169 CYP450 2C9 substrate Non-substrate 0.7112 CYP450 2D6 substrate Non-substrate 0.6382 CYP450 3A4 substrate Substrate 0.5745 CYP450 1A2 substrate Non-inhibitor 0.9046 CYP450 2C9 inhibitor Non-inhibitor 0.9443 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.9418 CYP450 3A4 inhibitor Non-inhibitor 0.9963 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9902 Ames test Non AMES toxic 0.7551 Carcinogenicity Non-carcinogens 0.97 Biodegradation Not ready biodegradable 0.5865 Rat acute toxicity 2.2645 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7328 hERG inhibition (predictor II) Non-inhibitor 0.872
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 127.6064898 predictedDarkChem Lite v0.1.0 [M-H]- 131.17252 predictedDeepCCS 1.0 (2019) [M+H]+ 127.6527898 predictedDarkChem Lite v0.1.0 [M+H]+ 133.33821 predictedDeepCCS 1.0 (2019) [M+Na]+ 127.6671898 predictedDarkChem Lite v0.1.0 [M+Na]+ 139.76205 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52