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Identification
Name1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE
Accession NumberDB08085
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 216.3187
Monoisotopic: 216.151415262
Chemical FormulaC15H20O
InChI KeyInChIKey=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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAcetophenones
Direct ParentAcetophenones
Alternative Parents
Substituents
  • Phenylpropene
  • Acetophenone
  • Aryl ketone
  • Benzoyl
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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
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 ]
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Drug created on September 15, 2010 15:28 / Updated on September 16, 2013 18:08