2-(4-METHYL-5-THIAZOLYL)ETHYL ISOBUTYRATE

Relevant Data

Food Additives Approved by WHO:

General Information

Mainterm2-(4-METHYL-5-THIAZOLYL)ETHYL ISOBUTYRATE
FEMA Number4278
CAS Reg.No.(or other ID)324742-95-2
Regnum

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID101655828
IUPAC Name2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-methylpropanoate
InChIInChI=1S/C10H15NO2S/c1-7(2)10(12)13-5-4-9-8(3)11-6-14-9/h6-7H,4-5H2,1-3H3
InChI KeyXFOARQASJMBHPI-UHFFFAOYSA-N
Canonical SMILESCC1=C(SC=N1)CCOC(=O)C(C)C
Molecular FormulaC10H15NO2S
Wikipedia2-(4-methyl-5-thiazolyl)ethyl isobutyrate

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight213.295
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Complexity197.0
CACTVS Substructure Key Fingerprint A A A D c c B y M A B 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 Q A A A A A D Q i h 1 g a G i R I I F A i s A Q T x T A A A 8 K B x C D g A W B U 4 Q A g A I A J g g A A G A A A k Q A F I S A K g 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 Area67.4
Monoisotopic Mass213.082
Exact Mass213.082
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count14
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+0.9850
Human Intestinal AbsorptionHIA+0.9605
Caco-2 PermeabilityCaco2+0.5590
P-glycoprotein SubstrateNon-substrate0.7618
P-glycoprotein InhibitorNon-inhibitor0.7912
Non-inhibitor0.9483
Renal Organic Cation TransporterNon-inhibitor0.7967
Distribution
Subcellular localizationMitochondria0.7470
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7963
CYP450 2D6 SubstrateNon-substrate0.8338
CYP450 3A4 SubstrateNon-substrate0.5113
CYP450 1A2 InhibitorInhibitor0.6735
CYP450 2C9 InhibitorInhibitor0.5405
CYP450 2D6 InhibitorNon-inhibitor0.8817
CYP450 2C19 InhibitorInhibitor0.6063
CYP450 3A4 InhibitorNon-inhibitor0.9417
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5698
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9919
Non-inhibitor0.9185
AMES ToxicityNon AMES toxic0.7765
CarcinogensNon-carcinogens0.8933
Fish ToxicityHigh FHMT0.8482
Tetrahymena Pyriformis ToxicityHigh TPT0.9522
Honey Bee ToxicityHigh HBT0.5740
BiodegradationReady biodegradable0.6517
Acute Oral ToxicityIII0.5534
Carcinogenicity (Three-class)Non-required0.5657

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-3.3182LogS
Caco-2 Permeability1.4984LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.4928LD50, mol/kg
Fish Toxicity1.0585pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4816pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassAzoles
SubclassThiazoles
Intermediate Tree NodesNot available
Direct Parent4,5-disubstituted thiazoles
Alternative Parents
Molecular FrameworkAromatic heteromonocyclic compounds
Substituents4,5-disubstituted 1,3-thiazole - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 4 and 5 only.

From ClassyFire