Terpinen-4-ol

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

Identification

Name
Terpinen-4-ol
Accession Number
DB12816
Type
Small Molecule
Groups
Investigational
Description

Terpinen-4-ol is under investigation in clinical trial NCT01647217 (Demodex Blepharitis Treatment Study).

Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
L65MV77ZG6
CAS number
562-74-3
Weight
Average: 154.253
Monoisotopic: 154.1357652
Chemical Formula
C10H18O
InChI Key
WRYLYDPHFGVWKC-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3
IUPAC Name
4-methyl-1-(propan-2-yl)cyclohex-3-en-1-ol
SMILES
CC(C)C1(O)CCC(C)=CC1

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
  1. Chooluck K, Singh RP, Sathirakul K, Derendorf H: Plasma and dermal pharmacokinetics of terpinen-4-ol in rats following intravenous administration. Pharmazie. 2013 Feb;68(2):135-40. [PubMed:23469686]
External Links
Human Metabolome Database
HMDB0035833
KEGG Compound
C17073
PubChem Compound
11230
PubChem Substance
347828987
ChemSpider
10756
ChEBI
78884
ChEMBL
CHEMBL507795
Wikipedia
Terpinen-4-ol

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Unknown StatusTreatmentChronic Blepharitis1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.5 mg/mLALOGPS
logP2.81ALOGPS
logP2.33ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)20ChemAxon
pKa (Strongest Basic)-0.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.31 m3·mol-1ChemAxon
Polarizability18.7 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
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-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-006x-9100000000-575f0430fad8f36207fc
GC-MS Spectrum - EI-BGC-MSsplash10-022l-9500000000-3f2e9ea1f5b3757fe0ee
Mass Spectrum (Electron Ionization)MSsplash10-00dl-9200000000-42c59760ac8ce71b2738
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-0900000000-6ab97f1e60330835e91d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-6900000000-04567bac2f7cdff17fbb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-100r-9200000000-348297fc0a82a249f6ce
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-cf6571639c99834988f8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-08b8295cc319afc2225c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gw0-8900000000-e34fafe0d516af6cb77f
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Monoterpenoids
Direct Parent
Menthane monoterpenoids
Alternative Parents
Monocyclic monoterpenoids / Tertiary alcohols / Hydrocarbon derivatives
Substituents
P-menthane monoterpenoid / Monocyclic monoterpenoid / Tertiary alcohol / Organic oxygen compound / Hydrocarbon derivative / Organooxygen compound / Alcohol / Aliphatic homomonocyclic compound
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
tertiary alcohol, terpineol (CHEBI:78884) / Menthane monoterpenoids (C17073)

Drug created on October 20, 2016 18:28 / Updated on November 02, 2018 07:30