2-PROPYL-4,5-DIMETHYLOXAZOLE

Relevant Data

Food Additives Approved by WHO:

Flavouring Substances Approved by European Union:

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

General Information

Mainterm2-PROPYL-4,5-DIMETHYLOXAZOLE
Doc TypeEAF
CAS Reg.No.(or other ID)53833-32-2
Regnum

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID104620
IUPAC Name4,5-dimethyl-2-propyl-1,3-oxazole
InChIInChI=1S/C8H13NO/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3
InChI KeySDRFPOFMNGISHT-UHFFFAOYSA-N
Canonical SMILESCCCC1=NC(=C(O1)C)C
Molecular FormulaC8H13NO
Wikipedia4,5-dimethyl-2-propyloxazole

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight139.198
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Complexity105.0
CACTVS Substructure Key Fingerprint A A A D c c B y 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 B B E g C A P C C C E 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 Mass139.1
Exact Mass139.1
XLogP3None
XLogP3-AA2.3
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count10
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+0.9945
Human Intestinal AbsorptionHIA+0.9972
Caco-2 PermeabilityCaco2+0.5993
P-glycoprotein SubstrateNon-substrate0.7877
P-glycoprotein InhibitorNon-inhibitor0.7701
Non-inhibitor0.8454
Renal Organic Cation TransporterNon-inhibitor0.8615
Distribution
Subcellular localizationPlasma membrane0.4187
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8350
CYP450 2D6 SubstrateNon-substrate0.7797
CYP450 3A4 SubstrateSubstrate0.5502
CYP450 1A2 InhibitorInhibitor0.6114
CYP450 2C9 InhibitorNon-inhibitor0.7551
CYP450 2D6 InhibitorNon-inhibitor0.8989
CYP450 2C19 InhibitorInhibitor0.5415
CYP450 3A4 InhibitorNon-inhibitor0.9442
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5062
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9300
Non-inhibitor0.8909
AMES ToxicityNon AMES toxic0.8313
CarcinogensNon-carcinogens0.8507
Fish ToxicityLow FHMT0.9894
Tetrahymena Pyriformis ToxicityLow TPT0.6451
Honey Bee ToxicityLow HBT0.6697
BiodegradationNot ready biodegradable0.5781
Acute Oral ToxicityIII0.6000
Carcinogenicity (Three-class)Non-required0.5085

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-1.5617LogS
Caco-2 Permeability1.3622LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.2652LD50, mol/kg
Fish Toxicity2.0810pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0452pIGC50, 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