2,4-Dimethylthiazole

Chemical name	2,4-Dimethylthiazole
CAS number	541-58-2
COE number	11605
Flavouring type	substances
FL No.	15.062
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	10934
IUPAC Name	2,4-dimethyl-1,3-thiazole
InChI	InChI=1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3
InChI Key	OBSLLHNATPQFMJ-UHFFFAOYSA-N
Canonical SMILES	CC1=CSC(=N1)C
Molecular Formula	C5H7NS
Wikipedia	2,4-dimethylthiazole

From Pubchem

Property Name	Property Value
Molecular Weight	113.178
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	65.1
CACTVS Substructure Key Fingerprint	A A A D c Y B i 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 C A i F V g C i g R I I E A i k A Q R i R A A A 8 K B B C j g A A B Q Q I A A A A A A g A Q A A A A A A A A C 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	113.03
Exact Mass	113.03
XLogP3	None
XLogP3-AA	1.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	7
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+	0.9858
Human Intestinal Absorption	HIA+	0.9821
Caco-2 Permeability	Caco2+	0.5324
P-glycoprotein Substrate	Non-substrate	0.8388
P-glycoprotein Inhibitor	Non-inhibitor	0.9347
P-glycoprotein Inhibitor	Non-inhibitor	0.9932
Renal Organic Cation Transporter	Non-inhibitor	0.8780
Distribution
Subcellular localization	Lysosome	0.4092
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8160
CYP450 2D6 Substrate	Non-substrate	0.8956
CYP450 3A4 Substrate	Non-substrate	0.7453
CYP450 1A2 Inhibitor	Inhibitor	0.7723
CYP450 2C9 Inhibitor	Non-inhibitor	0.6952
CYP450 2D6 Inhibitor	Non-inhibitor	0.6933
CYP450 2C19 Inhibitor	Inhibitor	0.8244
CYP450 3A4 Inhibitor	Non-inhibitor	0.9774
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5390
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9915
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9517
AMES Toxicity	AMES toxic	0.5191
Carcinogens	Non-carcinogens	0.8660
Fish Toxicity	High FHMT	0.6824
Tetrahymena Pyriformis Toxicity	High TPT	0.8341
Honey Bee Toxicity	High HBT	0.6821
Biodegradation	Not ready biodegradable	0.7238
Acute Oral Toxicity	III	0.7434
Carcinogenicity (Three-class)	Warning	0.4583

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.8134	LogS
Caco-2 Permeability	1.4408	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1780	LD50, mol/kg
Fish Toxicity	1.9182	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3422	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Thiazoles
Intermediate Tree Nodes	Not available
Direct Parent	2,4-disubstituted thiazoles
Alternative Parents	Organopnictogen compounds Azacyclic compounds Hydrocarbon derivatives Heteroaromatic compounds Organonitrogen compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	2,4-disubstituted 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-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at the positions 2 and 3.