NAV

4-(1,3-BENZOXAZOL-2-YL)-2,6-DIMETHYLPHENOL

Identification

Generic Name
4-(1,3-BENZOXAZOL-2-YL)-2,6-DIMETHYLPHENOL
DrugBank Accession Number
DB08205
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 239.2692
Monoisotopic: 239.094628665
Chemical Formula
C15H13NO2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
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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 / Ortho cresols / 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 / O-cresol / Organic nitrogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
NORYHCMDDBZXDX-UHFFFAOYSA-N
InChI
InChI=1S/C15H13NO2/c1-9-7-11(8-10(2)14(9)17)15-16-12-5-3-4-6-13(12)18-15/h3-8,17H,1-2H3
IUPAC Name
4-(1,3-benzoxazol-2-yl)-2,6-dimethylphenol
SMILES
CC1=CC(=CC(C)=C1O)C1=NC2=CC=CC=C2O1

References

General References
Not Available
PubChem Compound
20284644
PubChem Substance
99444676
ChemSpider
15225371
ChEMBL
CHEMBL253359
ZINC
ZINC000016052438
PDBe Ligand
MR4
PDB Entries
2qgc

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 Solubility0.0771 mg/mLALOGPS
logP4.07ALOGPS
logP4.07Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)9.78Chemaxon
pKa (Strongest Basic)0.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area46.26 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity79.89 m3·mol-1Chemaxon
Polarizability26.9 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9816
Caco-2 permeable-0.5329
P-glycoprotein substrateNon-substrate0.7938
P-glycoprotein inhibitor INon-inhibitor0.923
P-glycoprotein inhibitor IINon-inhibitor0.8736
Renal organic cation transporterNon-inhibitor0.8985
CYP450 2C9 substrateNon-substrate0.7156
CYP450 2D6 substrateNon-substrate0.6621
CYP450 3A4 substrateSubstrate0.5538
CYP450 1A2 substrateInhibitor0.95
CYP450 2C9 inhibitorNon-inhibitor0.6254
CYP450 2D6 inhibitorNon-inhibitor0.9465
CYP450 2C19 inhibitorInhibitor0.5827
CYP450 3A4 inhibitorNon-inhibitor0.8792
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6068
Ames testNon AMES toxic0.6036
CarcinogenicityNon-carcinogens0.932
BiodegradationNot ready biodegradable0.9141
Rat acute toxicity2.0436 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9831
hERG inhibition (predictor II)Non-inhibitor0.8296
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-MSsplash10-007d-0890000000-ffced786e5f3d0d4bfaf
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-771c06fbc7467f6574b6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-bfa20776687bdea7e79c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-4290000000-6ef0233794e335d1719c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-9ab53300fee17705e558
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-7940000000-b2681b818ec316ba0117
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9500000000-37f0010d8aa47354ac7d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-152.5353
predicted
DeepCCS 1.0 (2019)
[M+H]+154.8933
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.98643
predicted
DeepCCS 1.0 (2019)

Carriers

Details1. Transthyretin
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 at September 15, 2010 21:29 / Updated at June 12, 2020 16:52