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

Mainterm	2-(4-METHYL-5-THIAZOLYL)ETHYL ISOBUTYRATE
Doc Type	EAF
CAS Reg.No.(or other ID)	94021-42-8
Regnum

From www.fda.gov

2D Structure
CID	3023273
IUPAC Name	2-(5-methyl-1,3-thiazol-4-yl)ethyl 2-methylpropanoate
InChI	InChI=1S/C10H15NO2S/c1-7(2)10(12)13-5-4-9-8(3)14-6-11-9/h6-7H,4-5H2,1-3H3
InChI Key	KMEDDQQKAPHCLF-UHFFFAOYSA-N
Canonical SMILES	CC1=C(N=CS1)CCOC(=O)C(C)C
Molecular Formula	C10H15NO2S
Wikipedia	2-(4-methyl-5-thiazolyl)ethyl isobutyrate

From Pubchem

Property Name	Property Value
Molecular Weight	213.295
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Complexity	197.0
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 A A A G A A A m Q A F I C A K 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 Area	67.4
Monoisotopic Mass	213.082
Exact Mass	213.082
XLogP3	None
XLogP3-AA	2.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9743
Human Intestinal Absorption	HIA+	0.9583
Caco-2 Permeability	Caco2+	0.5503
P-glycoprotein Substrate	Non-substrate	0.7509
P-glycoprotein Inhibitor	Non-inhibitor	0.7841
P-glycoprotein Inhibitor	Non-inhibitor	0.9697
Renal Organic Cation Transporter	Non-inhibitor	0.7165
Distribution
Subcellular localization	Mitochondria	0.7736
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7763
CYP450 2D6 Substrate	Non-substrate	0.8075
CYP450 3A4 Substrate	Substrate	0.5260
CYP450 1A2 Inhibitor	Inhibitor	0.6535
CYP450 2C9 Inhibitor	Non-inhibitor	0.5214
CYP450 2D6 Inhibitor	Non-inhibitor	0.8846
CYP450 2C19 Inhibitor	Inhibitor	0.5488
CYP450 3A4 Inhibitor	Non-inhibitor	0.9558
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6568
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9874
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9109
AMES Toxicity	Non AMES toxic	0.7827
Carcinogens	Non-carcinogens	0.8901
Fish Toxicity	High FHMT	0.9025
Tetrahymena Pyriformis Toxicity	High TPT	0.9438
Honey Bee Toxicity	High HBT	0.5164
Biodegradation	Ready biodegradable	0.6593
Acute Oral Toxicity	III	0.5775
Carcinogenicity (Three-class)	Non-required	0.5846

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.1934	LogS
Caco-2 Permeability	1.4569	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3559	LD50, mol/kg
Fish Toxicity	1.0918	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4028	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Thiazoles
Intermediate Tree Nodes	Not available
Direct Parent	4,5-disubstituted thiazoles
Alternative Parents	Organopnictogen compounds Carboxylic acid esters Organonitrogen compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Heteroaromatic compounds Carbonyl compounds Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	4,5-disubstituted 1,3-thiazole - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
Description	This 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.