Pseudotropine

Identification

Name
Pseudotropine
Accession Number
DB04026  (EXPT02685)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
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
Categories
UNII
L9Q7Z9D09L
CAS number
135-97-7
Weight
Average: 141.2108
Monoisotopic: 141.115364107
Chemical Formula
C8H15NO
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,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
SMILES
[H][C@]12CC[C@]([H])(C[C@@]([H])(O)C1)N2C

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
C02066
PubChem Compound
449293
PubChem Substance
46505646
ChemSpider
10180560
ChEBI
15742
ChEMBL
CHEMBL1235490
HET
PTO
Wikipedia
Pseudotropine
PDB Entries
2ae2

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)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-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/MSsplash10-0006-0900000000-5b2f80485f00140e5bd7
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

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
Piperidines / N-alkylpyrrolidines / Trialkylamines / Secondary alcohols / Cyclic alcohols and derivatives / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Tropane alkaloid / Piperidine / N-alkylpyrrolidine / Cyclic alcohol / Pyrrolidine / Secondary alcohol / Tertiary amine / Tertiary aliphatic amine / Azacycle / Organoheterocyclic compound
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
tropane alkaloid (CHEBI:15742)

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:48