2-(3,5-DIMETHYLPHENYL)-1,3-BENZOXAZOLE

Identification

Generic Name
2-(3,5-DIMETHYLPHENYL)-1,3-BENZOXAZOLE
DrugBank Accession Number
DB08207
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 223.2698
Monoisotopic: 223.099714043
Chemical Formula
C15H13NO
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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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
Adverseeffects
Improve decision support & research outcomes
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Improve decision support & research outcomes with our structured adverse effects data.
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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 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
PubChem Compound
23722944
PubChem Substance
99444678
ChemSpider
22377697
ChEMBL
CHEMBL255069
ZINC
ZINC000016052440
PDBe Ligand
MR6
PDB Entries
2qge

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0295 mg/mLALOGPS
logP4.53ALOGPS
logP4.37ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)0.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity77.91 m3·mol-1ChemAxon
Polarizability26.02 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9926
Caco-2 permeable-0.5486
P-glycoprotein substrateNon-substrate0.8029
P-glycoprotein inhibitor INon-inhibitor0.7372
P-glycoprotein inhibitor IINon-inhibitor0.6679
Renal organic cation transporterNon-inhibitor0.8681
CYP450 2C9 substrateNon-substrate0.7877
CYP450 2D6 substrateNon-substrate0.8102
CYP450 3A4 substrateNon-substrate0.5082
CYP450 1A2 substrateInhibitor0.8817
CYP450 2C9 inhibitorNon-inhibitor0.82
CYP450 2D6 inhibitorNon-inhibitor0.8717
CYP450 2C19 inhibitorNon-inhibitor0.536
CYP450 3A4 inhibitorNon-inhibitor0.8658
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.785
Ames testNon AMES toxic0.8975
CarcinogenicityNon-carcinogens0.8918
BiodegradationNot ready biodegradable0.9062
Rat acute toxicity1.6213 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9848
hERG inhibition (predictor II)Non-inhibitor0.8014
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot 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
  1. 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 on September 15, 2010 21:29 / Updated on June 12, 2020 16:52