NAV

2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol

Identification

Generic Name
2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol
DrugBank Accession Number
DB08100
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 224.2976
Monoisotopic: 224.120115134
Chemical Formula
C16H16O
Synonyms
Not Available
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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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Stilbenes
Sub Class
Not Available
Direct Parent
Stilbenes
Alternative Parents
m-Xylenes / Styrenes / Ortho cresols / Organooxygen compounds / Hydrocarbon derivatives
Substituents
Aromatic homomonocyclic compound / Benzenoid / Hydrocarbon derivative / M-xylene / Monocyclic benzene moiety / O-cresol / Organic oxygen compound / Organooxygen compound / Phenol / Stilbene
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
1JVW0GEF1L
CAS number
Not Available
InChI Key
PAHKYLUYTGBFNW-CMDGGOBGSA-N
InChI
InChI=1S/C16H16O/c1-12-10-15(11-13(2)16(12)17)9-8-14-6-4-3-5-7-14/h3-11,17H,1-2H3/b9-8+
IUPAC Name
2,6-dimethyl-4-[(1E)-2-phenylethenyl]phenol
SMILES
CC1=CC(\C=C\C2=CC=CC=C2)=CC(C)=C1O

References

General References
Not Available
PubChem Compound
6365297
PubChem Substance
99444571
ChemSpider
4896100
BindingDB
50012798
ChEMBL
CHEMBL55960
ZINC
ZINC000029548831
PDBe Ligand
LJ1
PDB Entries
3cn0

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00429 mg/mLALOGPS
logP4.71ALOGPS
logP5.04Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)9.72Chemaxon
pKa (Strongest Basic)-6.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity73.58 m3·mol-1Chemaxon
Polarizability26.85 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9445
Caco-2 permeable+0.94
P-glycoprotein substrateNon-substrate0.6637
P-glycoprotein inhibitor INon-inhibitor0.8236
P-glycoprotein inhibitor IINon-inhibitor0.9675
Renal organic cation transporterNon-inhibitor0.8452
CYP450 2C9 substrateNon-substrate0.6696
CYP450 2D6 substrateNon-substrate0.6878
CYP450 3A4 substrateNon-substrate0.5962
CYP450 1A2 substrateInhibitor0.9664
CYP450 2C9 inhibitorInhibitor0.5089
CYP450 2D6 inhibitorNon-inhibitor0.8802
CYP450 2C19 inhibitorInhibitor0.8615
CYP450 3A4 inhibitorNon-inhibitor0.7296
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8017
Ames testNon AMES toxic0.9102
CarcinogenicityNon-carcinogens0.7715
BiodegradationNot ready biodegradable0.9301
Rat acute toxicity2.0605 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.843
hERG inhibition (predictor II)Non-inhibitor0.8562
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-MSsplash10-00di-2980000000-84ad408f857444fab1c9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0190000000-4a6ee26f93067d26c709
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-9bb4ee36d28fcca74383
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0390000000-a8309f857f34610b08b7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1790000000-0b412ab47e358c12265f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ar0-0930000000-5e8be7c6b9fa5de24e1e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05is-0900000000-5aaa88610ee7ade820e5
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]-154.00584
predicted
DeepCCS 1.0 (2019)
[M+H]+156.37025
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.45697
predicted
DeepCCS 1.0 (2019)

Carriers

Details1. Transthyretin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Identical protein binding
Specific Function
Thyroid hormone-binding protein. Probably transports thyroxine from the bloodstream to the brain.
Gene Name
TTR
Uniprot ID
P02766
Uniprot Name
Transthyretin
Molecular Weight
15886.88 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. [Article]

Drug created at September 15, 2010 21:28 / Updated at June 12, 2020 16:52