2-ETHYL-4,5-DIMETHYLOXAZOLE

Relevant Data

Food Additives Approved by WHO:

Flavouring Substances Approved by European Union:

  • 4,5-Dimethyl-2-ethyloxazole [show]

General Information

Mainterm2-ETHYL-4,5-DIMETHYLOXAZOLE
Doc TypeNIL
CAS Reg.No.(or other ID)53833-30-0
Regnum

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID62069
IUPAC Name2-ethyl-4,5-dimethyl-1,3-oxazole
InChIInChI=1S/C7H11NO/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3
InChI KeyLCYOFVYHDBWYSI-UHFFFAOYSA-N
Canonical SMILESCCC1=NC(=C(O1)C)C
Molecular FormulaC7H11NO
Wikipedia2-ethyl-4,5-dimethyloxazole

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight125.171
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Complexity94.9
CACTVS Substructure Key Fingerprint A A A D c c B i I A A A A A A A A A A A A A A A A A A A A W A A A A A A A A A A A A A A A A A B g A A A H g A A A A A A C A y B l g A C h B I I F E C o A Y V w V A Q A i C A L Y C A A G A G 1 Q A A G A A B E A C A P C C C A B A D Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area26.0
Monoisotopic Mass125.084
Exact Mass125.084
XLogP3None
XLogP3-AA2.0
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count9
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9958
Human Intestinal AbsorptionHIA+0.9970
Caco-2 PermeabilityCaco2+0.5882
P-glycoprotein SubstrateNon-substrate0.8155
P-glycoprotein InhibitorNon-inhibitor0.7979
Non-inhibitor0.9597
Renal Organic Cation TransporterNon-inhibitor0.8815
Distribution
Subcellular localizationMitochondria0.5192
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8380
CYP450 2D6 SubstrateNon-substrate0.7922
CYP450 3A4 SubstrateNon-substrate0.5000
CYP450 1A2 InhibitorNon-inhibitor0.5000
CYP450 2C9 InhibitorNon-inhibitor0.8477
CYP450 2D6 InhibitorNon-inhibitor0.9065
CYP450 2C19 InhibitorNon-inhibitor0.6102
CYP450 3A4 InhibitorNon-inhibitor0.9073
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5862
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9614
Non-inhibitor0.9072
AMES ToxicityNon AMES toxic0.8347
CarcinogensNon-carcinogens0.7882
Fish ToxicityLow FHMT0.9910
Tetrahymena Pyriformis ToxicityLow TPT0.7351
Honey Bee ToxicityLow HBT0.6278
BiodegradationNot ready biodegradable0.7069
Acute Oral ToxicityIII0.6002
Carcinogenicity (Three-class)Non-required0.4693

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-1.3562LogS
Caco-2 Permeability1.2915LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.3333LD50, mol/kg
Fish Toxicity2.3641pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0512pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassAzoles
SubclassOxazoles
Intermediate Tree NodesNot available
Direct Parent2,4,5-trisubstituted oxazoles
Alternative Parents
Molecular FrameworkAromatic heteromonocyclic compounds
Substituents2,4,5-trisubstituted 1,3-oxazole - Heteroaromatic compound - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. These are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.

From ClassyFire