Identification
- Generic Name
- 2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol
- DrugBank Accession Number
- DB08100
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol (DB08100)
- Weight
- Average: 224.2976
Monoisotopic: 224.120115134 - Chemical Formula
- C16H16O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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
- External Links
- PubChem Compound
- 6365297
- PubChem Substance
- 99444571
- ChemSpider
- 4896100
- BindingDB
- 50012798
- ChEMBL
- CHEMBL55960
- ZINC
- ZINC000029548831
- PDBe Ligand
- LJ1
- PDB Entries
- 3cn0
Clinical Trials
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
Property Value Source Water Solubility 0.00429 mg/mL ALOGPS logP 4.71 ALOGPS logP 5.04 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 9.72 Chemaxon pKa (Strongest Basic) -6.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 73.58 m3·mol-1 Chemaxon Polarizability 26.85 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9445 Caco-2 permeable + 0.94 P-glycoprotein substrate Non-substrate 0.6637 P-glycoprotein inhibitor I Non-inhibitor 0.8236 P-glycoprotein inhibitor II Non-inhibitor 0.9675 Renal organic cation transporter Non-inhibitor 0.8452 CYP450 2C9 substrate Non-substrate 0.6696 CYP450 2D6 substrate Non-substrate 0.6878 CYP450 3A4 substrate Non-substrate 0.5962 CYP450 1A2 substrate Inhibitor 0.9664 CYP450 2C9 inhibitor Inhibitor 0.5089 CYP450 2D6 inhibitor Non-inhibitor 0.8802 CYP450 2C19 inhibitor Inhibitor 0.8615 CYP450 3A4 inhibitor Non-inhibitor 0.7296 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8017 Ames test Non AMES toxic 0.9102 Carcinogenicity Non-carcinogens 0.7715 Biodegradation Not ready biodegradable 0.9301 Rat acute toxicity 2.0605 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.843 hERG inhibition (predictor II) Non-inhibitor 0.8562
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Carriers
- 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
- 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