[5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE
Star0
Identification
- Generic Name
- [5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE
- DrugBank Accession Number
- DB06927
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 265.2634
Monoisotopic: 265.073893223 - Chemical Formula
- C16H11NO3
- 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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEstrogen receptor beta Not Available Humans UNuclear receptor coactivator 1 Not Available Humans UEstrogen receptor alpha Not Available Humans - 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. View sample adverse effects data in our new Data Library!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 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- 2-arylbenzofuran flavonoids
- Sub Class
- Not Available
- Direct Parent
- 2-arylbenzofuran flavonoids
- Alternative Parents
- 2-phenylbenzofurans / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Heteroaromatic compounds / Furans / Oxacyclic compounds / Nitriles / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 2-arylbenzofuran flavonoid / 2-phenylbenzofuran / Aromatic heteropolycyclic compound / Benzenoid / Benzofuran / Carbonitrile / Furan / Heteroaromatic compound / Hydrocarbon derivative
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 7B877S86BL
- CAS number
- Not Available
- InChI Key
- ZKJVCUXZMYKTLT-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H11NO3/c17-6-5-11-7-14(19)8-12-9-15(20-16(11)12)10-1-3-13(18)4-2-10/h1-4,7-9,18-19H,5H2
- IUPAC Name
- 2-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile
- SMILES
- OC1=CC=C(C=C1)C1=CC2=C(O1)C(CC#N)=CC(O)=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 656953
- PubChem Substance
- 99443398
- ChemSpider
- 571193
- BindingDB
- 50152615
- ChEMBL
- CHEMBL184151
- ZINC
- ZINC000016051648
- PDBe Ligand
- 244
- PDB Entries
- 1x78 / 1x7e
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 0.242 mg/mL ALOGPS logP 3.52 ALOGPS logP 2.79 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 8.75 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 77.39 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 74.16 m3·mol-1 Chemaxon Polarizability 28.03 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9974 Blood Brain Barrier + 0.8201 Caco-2 permeable - 0.5269 P-glycoprotein substrate Non-substrate 0.6366 P-glycoprotein inhibitor I Non-inhibitor 0.9587 P-glycoprotein inhibitor II Inhibitor 0.52 Renal organic cation transporter Non-inhibitor 0.708 CYP450 2C9 substrate Non-substrate 0.7002 CYP450 2D6 substrate Non-substrate 0.7943 CYP450 3A4 substrate Non-substrate 0.6163 CYP450 1A2 substrate Inhibitor 0.8175 CYP450 2C9 inhibitor Inhibitor 0.8151 CYP450 2D6 inhibitor Non-inhibitor 0.7044 CYP450 2C19 inhibitor Inhibitor 0.7504 CYP450 3A4 inhibitor Inhibitor 0.7325 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9275 Ames test Non AMES toxic 0.5994 Carcinogenicity Non-carcinogens 0.8751 Biodegradation Not ready biodegradable 0.9354 Rat acute toxicity 2.6531 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8292 hERG inhibition (predictor II) Non-inhibitor 0.8449
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014r-0290000000-8dd919a26745f3d85c32 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-18918f159cb6554622d8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-1090000000-b6689e85455785927db5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-ed4e8b29e180c37572cd Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ds-0490000000-29566a07da2e06a4c2bc Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-14424998a47ed2dbc42d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-5590000000-8fef60f0c7c9e706f5b5 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 160.45284 predictedDeepCCS 1.0 (2019) [M+H]+ 162.81084 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.90398 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsEstrogen receptor beta
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent m...
- Gene Name
- ESR2
- Uniprot ID
- Q92731
- Uniprot Name
- Estrogen receptor beta
- Molecular Weight
- 59215.765 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]
2. DetailsNuclear receptor coactivator 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transcription coactivator activity
- Specific Function
- Nuclear receptor coactivator that directly binds nuclear receptors and stimulates the transcriptional activities in a hormone-dependent fashion. Involved in the coactivation of different nuclear re...
- Gene Name
- NCOA1
- Uniprot ID
- Q15788
- Uniprot Name
- Nuclear receptor coactivator 1
- Molecular Weight
- 156755.44 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]
3. DetailsEstrogen receptor alpha
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissu...
- Gene Name
- ESR1
- Uniprot ID
- P03372
- Uniprot Name
- Estrogen receptor
- Molecular Weight
- 66215.45 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 21:17 / Updated at June 12, 2020 16:52