Identification
- Generic Name
- 2-(3,5-DIMETHYLPHENYL)-1,3-BENZOXAZOLE
- DrugBank Accession Number
- DB08207
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-(3,5-DIMETHYLPHENYL)-1,3-BENZOXAZOLE (DB08207)
- Weight
- Average: 223.2698
Monoisotopic: 223.099714043 - Chemical Formula
- C15H13NO
- 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 phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Oxazoles
- Direct Parent
- Phenyl-1,3-oxazoles
- Alternative Parents
- Benzoxazoles / m-Xylenes / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzoxazole / Heteroaromatic compound / Hydrocarbon derivative / M-xylene / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxygen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- M3R7JN0FDL
- CAS number
- Not Available
- InChI Key
- BIHLSRJPJFOESJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H13NO/c1-10-7-11(2)9-12(8-10)15-16-13-5-3-4-6-14(13)17-15/h3-9H,1-2H3
- IUPAC Name
- 2-(3,5-dimethylphenyl)-1,3-benzoxazole
- SMILES
- CC1=CC(=CC(C)=C1)C1=NC2=C(O1)C=CC=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 23722944
- PubChem Substance
- 99444678
- ChemSpider
- 22377697
- ChEMBL
- CHEMBL255069
- ZINC
- ZINC000016052440
- PDBe Ligand
- MR6
- PDB Entries
- 2qge
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 0.0295 mg/mL ALOGPS logP 4.53 ALOGPS logP 4.37 Chemaxon logS -3.9 ALOGPS pKa (Strongest Basic) 0.15 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 26.03 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 77.91 m3·mol-1 Chemaxon Polarizability 26.02 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes 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 + 0.9926 Caco-2 permeable - 0.5486 P-glycoprotein substrate Non-substrate 0.8029 P-glycoprotein inhibitor I Non-inhibitor 0.7372 P-glycoprotein inhibitor II Non-inhibitor 0.6679 Renal organic cation transporter Non-inhibitor 0.8681 CYP450 2C9 substrate Non-substrate 0.7877 CYP450 2D6 substrate Non-substrate 0.8102 CYP450 3A4 substrate Non-substrate 0.5082 CYP450 1A2 substrate Inhibitor 0.8817 CYP450 2C9 inhibitor Non-inhibitor 0.82 CYP450 2D6 inhibitor Non-inhibitor 0.8717 CYP450 2C19 inhibitor Non-inhibitor 0.536 CYP450 3A4 inhibitor Non-inhibitor 0.8658 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.785 Ames test Non AMES toxic 0.8975 Carcinogenicity Non-carcinogens 0.8918 Biodegradation Not ready biodegradable 0.9062 Rat acute toxicity 1.6213 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9848 hERG inhibition (predictor II) Non-inhibitor 0.8014
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 21:29 / Updated at June 12, 2020 16:52