4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL
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Identification
- Generic Name
- 4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL
- DrugBank Accession Number
- DB06937
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 243.2149
Monoisotopic: 243.053157781 - Chemical Formula
- C13H9NO4
- 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 - 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 benzisoxazoles. These are aromatic compounds containing a benzene ring fused to an isoxazole ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzisoxazoles
- Sub Class
- Not Available
- Direct Parent
- Benzisoxazoles
- Alternative Parents
- Resorcinols / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Isoxazoles / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds show 2 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzisoxazole / Heteroaromatic compound / Hydrocarbon derivative / Isoxazole show 9 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NBTXJDAHLMMIGY-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H9NO4/c15-7-1-3-9(11(17)5-7)13-10-4-2-8(16)6-12(10)18-14-13/h1-6,15-17H
- IUPAC Name
- 4-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol
- SMILES
- OC1=CC2=C(C=C1)C(=NO2)C1=C(O)C=C(O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5326826
- PubChem Substance
- 99443408
- ChemSpider
- 11429763
- BindingDB
- 20733
- ChEMBL
- CHEMBL360410
- ZINC
- ZINC000013583538
- PDBe Ligand
- 272
- PDB Entries
- 1u3q
Clinical Trials
- Clinical Trials
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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 0.856 mg/mL ALOGPS logP 2.18 ALOGPS logP 2.48 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 8.2 Chemaxon pKa (Strongest Basic) -0.92 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.72 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 64.53 m3·mol-1 Chemaxon Polarizability 23.67 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 + 0.9235 Caco-2 permeable - 0.6219 P-glycoprotein substrate Non-substrate 0.7628 P-glycoprotein inhibitor I Non-inhibitor 0.9479 P-glycoprotein inhibitor II Non-inhibitor 0.9559 Renal organic cation transporter Non-inhibitor 0.8882 CYP450 2C9 substrate Non-substrate 0.8307 CYP450 2D6 substrate Non-substrate 0.8048 CYP450 3A4 substrate Non-substrate 0.5986 CYP450 1A2 substrate Inhibitor 0.9089 CYP450 2C9 inhibitor Inhibitor 0.7572 CYP450 2D6 inhibitor Non-inhibitor 0.8479 CYP450 2C19 inhibitor Inhibitor 0.746 CYP450 3A4 inhibitor Non-inhibitor 0.5473 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7858 Ames test Non AMES toxic 0.7828 Carcinogenicity Non-carcinogens 0.8748 Biodegradation Not ready biodegradable 0.8842 Rat acute toxicity 2.1630 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9381 hERG inhibition (predictor II) Non-inhibitor 0.8666
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01ox-0390000000-b67edebda67acec0ede5 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-1348c05c14b2ca0357fd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-239466a69204e51c6a28 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-010806808dcc698e89aa Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-044i-0790000000-c86e2003b2e9e9dfd6e5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-e0d63d731098eaf40068 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01vo-5950000000-cd4ba9489d3c6162ead4 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]- 158.27522 predictedDeepCCS 1.0 (2019) [M+H]+ 160.63322 predictedDeepCCS 1.0 (2019) [M+Na]+ 166.72636 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEstrogen receptor beta
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1/ER-alpha, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent manner (PubMed:20074560)
- Specific Function
- DNA binding
- 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]
Drug created at September 15, 2010 21:17 / Updated at June 12, 2020 16:52