Tolciclate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Tolciclate
DrugBank Accession Number
DB13360
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 323.45
Monoisotopic: 323.134385474
Chemical Formula
C20H21NOS
Synonyms
  • Tolciclate

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

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

Products

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Categories

ATC Codes
D01AE19 — Tolciclate
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Tetralins
Sub Class
Not Available
Direct Parent
Tetralins
Alternative Parents
Indanes / Toluenes / Thiocarbamic acid esters / Organooxygen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Aromatic homopolycyclic compound / Hydrocarbon derivative / Indane / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound / Organooxygen compound / Organosulfur compound / Tetralin
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
T3TZ02X2AZ
CAS number
50838-36-3
InChI Key
CANCCLAKQQHLNK-LSDHHAIUSA-N
InChI
InChI=1S/C20H21NOS/c1-13-4-3-5-16(10-13)21(2)20(23)22-17-8-9-18-14-6-7-15(11-14)19(18)12-17/h3-5,8-10,12,14-15H,6-7,11H2,1-2H3/t14-,15+/m0/s1
IUPAC Name
N-methyl-N-(3-methylphenyl)-1-[(1R,8S)-tricyclo[6.2.1.0^{2,7}]undeca-2,4,6-trien-4-yloxy]methanethioamide
SMILES
CN(C(=S)OC1=CC=C2[C@H]3CC[C@H](C3)C2=C1)C1=CC(C)=CC=C1

References

General References
Not Available
ChemSpider
32701068
RxNav
38372
ZINC
ZINC000002005627
Wikipedia
Tolciclate

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
CreamTopical
LotionTopical
OintmentTopical
PowderTopical
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000373 mg/mLALOGPS
logP5.38ALOGPS
logP5.87Chemaxon
logS-5.9ALOGPS
pKa (Strongest Basic)0.076Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area12.47 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity98.65 m3·mol-1Chemaxon
Polarizability36.51 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-0911000000-aea4f40797948a253f33
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0109000000-13bfd84dd6a2608ca8f6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0689000000-ee7abdddd371c309d791
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fk9-2942000000-da1b7bd9e475ab9f57a6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-1904000000-5e6852cf555448e301e8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udl-4960000000-4809f74bc57ad46a6e40
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abc-5900000000-d179867482ea31e32a41
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]-174.73235
predicted
DeepCCS 1.0 (2019)
[M+H]+177.09035
predicted
DeepCCS 1.0 (2019)
[M+Na]+184.01274
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:40 / Updated at February 21, 2021 18:54