5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBONITRILE
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Identification
- Generic Name
- 5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBONITRILE
- DrugBank Accession Number
- DB07198
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 251.2369
Monoisotopic: 251.058243159 - Chemical Formula
- C15H9NO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEstrogen receptor beta Not Available Humans UNuclear receptor coactivator 1 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
- Not Available
- CAS number
- Not Available
- InChI Key
- GGEKOZPXKBYLNK-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H9NO3/c16-8-11-6-13(18)5-10-7-14(19-15(10)11)9-1-3-12(17)4-2-9/h1-7,17-18H
- IUPAC Name
- 5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile
- SMILES
- OC1=CC=C(C=C1)C1=CC2=C(O1)C(=CC(O)=C2)C#N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 656952
- PubChem Substance
- 99443669
- ChemSpider
- 571192
- BindingDB
- 50152624
- ChEMBL
- CHEMBL363498
- ZINC
- ZINC000016051646
- PDBe Ligand
- 697
- PDB Entries
- 1x76
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 0.263 mg/mL ALOGPS logP 3.01 ALOGPS logP 2.95 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 7.9 Chemaxon pKa (Strongest Basic) -3 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 1 Chemaxon Refractivity 69.6 m3·mol-1 Chemaxon Polarizability 26.1 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 + 1.0 Blood Brain Barrier + 0.6718 Caco-2 permeable - 0.5284 P-glycoprotein substrate Non-substrate 0.7521 P-glycoprotein inhibitor I Non-inhibitor 0.9189 P-glycoprotein inhibitor II Non-inhibitor 0.718 Renal organic cation transporter Non-inhibitor 0.8449 CYP450 2C9 substrate Non-substrate 0.7343 CYP450 2D6 substrate Non-substrate 0.8299 CYP450 3A4 substrate Non-substrate 0.6866 CYP450 1A2 substrate Inhibitor 0.8963 CYP450 2C9 inhibitor Inhibitor 0.7646 CYP450 2D6 inhibitor Non-inhibitor 0.8062 CYP450 2C19 inhibitor Inhibitor 0.5763 CYP450 3A4 inhibitor Inhibitor 0.5615 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7861 Ames test Non AMES toxic 0.5105 Carcinogenicity Non-carcinogens 0.8825 Biodegradation Not ready biodegradable 0.8932 Rat acute toxicity 2.1106 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8752 hERG inhibition (predictor II) Non-inhibitor 0.8266
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0udi-1390000000-fb9c84cda8423c73e853 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-2904c061f713b0573ecc Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-8f1d334bfba82556ad8b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-39404cd2f7f85cb5a67f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-be8874cabc02b28816a4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00dj-0790000000-6641b2c9717f3f680630 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fdk-1890000000-d3b9ea747ce157ec26ad 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]- 155.42403 predictedDeepCCS 1.0 (2019) [M+H]+ 157.78203 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.01537 predictedDeepCCS 1.0 (2019)
Targets
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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]
Drug created at September 15, 2010 21:19 / Updated at June 12, 2020 16:52