NAV

Pseudotropine

Identification

Generic Name
Pseudotropine
DrugBank Accession Number
DB04026
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
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
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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

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
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

Clinical Trials
PhaseStatusPurposeConditionsCount

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)109 °CPhysProp
boiling point (°C)241 °CPhysProp
Predicted Properties
PropertyValueSource
Water Solubility645.0 mg/mLALOGPS
logP0.86ALOGPS
logP0.034Chemaxon
logS0.66ALOGPS
pKa (Strongest Acidic)15.16Chemaxon
pKa (Strongest Basic)9.7Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area23.47 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity40.59 m3·mol-1Chemaxon
Polarizability16.12 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8604
Blood Brain Barrier+0.9771
Caco-2 permeable+0.7248
P-glycoprotein substrateNon-substrate0.5616
P-glycoprotein inhibitor INon-inhibitor0.6967
P-glycoprotein inhibitor IINon-inhibitor0.9935
Renal organic cation transporterInhibitor0.6169
CYP450 2C9 substrateNon-substrate0.7112
CYP450 2D6 substrateNon-substrate0.6382
CYP450 3A4 substrateSubstrate0.5745
CYP450 1A2 substrateNon-inhibitor0.9046
CYP450 2C9 inhibitorNon-inhibitor0.9443
CYP450 2D6 inhibitorNon-inhibitor0.9231
CYP450 2C19 inhibitorNon-inhibitor0.9418
CYP450 3A4 inhibitorNon-inhibitor0.9963
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9902
Ames testNon AMES toxic0.7551
CarcinogenicityNon-carcinogens0.97
BiodegradationNot ready biodegradable0.5865
Rat acute toxicity2.2645 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7328
hERG inhibition (predictor II)Non-inhibitor0.872
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
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-9500000000-d23d2d2fabe44da8dc3c
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0006-0900000000-5b2f80485f00140e5bd7
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0006-0900000000-5da35c4bae518bb8d2b9
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0006-5900000000-3d6aff848621c7a65e6e
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0006-9100000000-2c6424fe66569b025d41
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0ar0-9000000000-c05bf95abf33232d57a8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-f353594d9157906267ef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-9d98dcb0bdf3bf05efab
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-2900000000-ad04345c579a64819039
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-9100000000-0d58ec55a821e2da5c5c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-5900000000-225a99e67893babbd29c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-54077f5291046f001991
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]-127.6064898
predicted
DarkChem Lite v0.1.0
[M-H]-131.17252
predicted
DeepCCS 1.0 (2019)
[M+H]+127.6527898
predicted
DarkChem Lite v0.1.0
[M+H]+133.33821
predicted
DeepCCS 1.0 (2019)
[M+Na]+127.6671898
predicted
DarkChem Lite v0.1.0
[M+Na]+139.76205
predicted
DeepCCS 1.0 (2019)

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