2-Isopropyl-4,5-dimethylthiazole

Chemical name	2-Isopropyl-4,5-dimethylthiazole
CAS number	53498-30-9
Flavouring type	substances
FL No.	15.080
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	40787
IUPAC Name	4,5-dimethyl-2-propan-2-yl-1,3-thiazole
InChI	InChI=1S/C8H13NS/c1-5(2)8-9-6(3)7(4)10-8/h5H,1-4H3
InChI Key	GDYKEHYOOVICQZ-UHFFFAOYSA-N
Canonical SMILES	CC1=C(SC(=N1)C(C)C)C
Molecular Formula	C8H13NS
Wikipedia	2-isopropyl-4,5-dimethylthiazole

From Pubchem

Property Name	Property Value
Molecular Weight	155.259
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	114.0
CACTVS Substructure Key Fingerprint	A A A D c c B y A 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 A Q A A A A A D Q i B V g A C g R I I E A i k A Q R g R A A A 8 K B B C D g A G B Q w Q A A A A A B g A A A E A A A A A A D 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 A A A A = =
Topological Polar Surface Area	41.1
Monoisotopic Mass	155.077
Exact Mass	155.077
XLogP3	None
XLogP3-AA	2.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.9850
Human Intestinal Absorption	HIA+	0.9842
Caco-2 Permeability	Caco2+	0.5635
P-glycoprotein Substrate	Non-substrate	0.8198
P-glycoprotein Inhibitor	Non-inhibitor	0.8072
P-glycoprotein Inhibitor	Non-inhibitor	0.9915
Renal Organic Cation Transporter	Non-inhibitor	0.8923
Distribution
Subcellular localization	Mitochondria	0.5480
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7903
CYP450 2D6 Substrate	Non-substrate	0.8645
CYP450 3A4 Substrate	Non-substrate	0.6476
CYP450 1A2 Inhibitor	Inhibitor	0.8247
CYP450 2C9 Inhibitor	Non-inhibitor	0.5593
CYP450 2D6 Inhibitor	Non-inhibitor	0.7663
CYP450 2C19 Inhibitor	Inhibitor	0.8047
CYP450 3A4 Inhibitor	Non-inhibitor	0.9761
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6908
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9937
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9203
AMES Toxicity	AMES toxic	0.5700
Carcinogens	Non-carcinogens	0.8657
Fish Toxicity	High FHMT	0.8841
Tetrahymena Pyriformis Toxicity	High TPT	0.7202
Honey Bee Toxicity	High HBT	0.6575
Biodegradation	Not ready biodegradable	0.8564
Acute Oral Toxicity	III	0.7507
Carcinogenicity (Three-class)	Non-required	0.4013

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0065	LogS
Caco-2 Permeability	1.6230	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2248	LD50, mol/kg
Fish Toxicity	1.2850	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7372	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Thiazoles
Intermediate Tree Nodes	Not available
Direct Parent	2,4,5-trisubstituted thiazoles
Alternative Parents	Organopnictogen compounds Azacyclic compounds Hydrocarbon derivatives Heteroaromatic compounds Organonitrogen compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	2,4,5-trisubstituted 1,3-thiazole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.