1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE

Identification

Name
1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE
Accession Number
DB08085
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 216.3187
Monoisotopic: 216.151415262
Chemical Formula
C15H20O
InChI Key
IINHTEWASPUCMH-UHFFFAOYSA-N
InChI
InChI=1S/C15H20O/c1-3-5-6-7-8-13-9-11-14(12-10-13)15(16)4-2/h4,9-12H,2-3,5-8H2,1H3
IUPAC Name
1-(4-hexylphenyl)prop-2-en-1-one
SMILES
CCCCCCC1=CC=C(C=C1)C(=O)C=C

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UThyroid hormone receptor betaNot AvailableHuman
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
PubChem Compound
14899645
PubChem Substance
99444556
ChemSpider
10271031
BindingDB
18825
ChEMBL
CHEMBL237600
HET
LEG
PDB Entries
2pin

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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000471 mg/mLALOGPS
logP4.82ALOGPS
logP5.02ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)17.15ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity69.15 m3·mol-1ChemAxon
Polarizability27.01 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9802
Caco-2 permeable+0.8694
P-glycoprotein substrateNon-substrate0.5249
P-glycoprotein inhibitor INon-inhibitor0.7016
P-glycoprotein inhibitor IINon-inhibitor0.517
Renal organic cation transporterNon-inhibitor0.7797
CYP450 2C9 substrateNon-substrate0.8139
CYP450 2D6 substrateNon-substrate0.8345
CYP450 3A4 substrateNon-substrate0.6865
CYP450 1A2 substrateInhibitor0.7399
CYP450 2C9 inhibitorNon-inhibitor0.8728
CYP450 2D6 inhibitorNon-inhibitor0.9364
CYP450 2C19 inhibitorNon-inhibitor0.7781
CYP450 3A4 inhibitorNon-inhibitor0.938
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5098
Ames testNon AMES toxic0.9563
CarcinogenicityNon-carcinogens0.6881
BiodegradationNot ready biodegradable0.5267
Rat acute toxicity1.5944 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.653
hERG inhibition (predictor II)Non-inhibitor0.7978
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoyl derivatives
Direct Parent
Benzoyl derivatives
Alternative Parents
Aryl ketones / Enones / Acryloyl compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aryl ketone / Benzoyl / Alpha,beta-unsaturated ketone / Enone / Acryloyl-group / Ketone / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Nuclear hormone receptor that can act as a repressor or activator of transcription. High affinity receptor for thyroid hormones, including triiodothyronine and thyroxine.
Gene Name
THRB
Uniprot ID
P10828
Uniprot Name
Thyroid hormone receptor beta
Molecular Weight
52787.16 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on September 15, 2010 15:28 / Updated on December 01, 2017 16:00