2-Methylthiazole

Chemical name	2-Methylthiazole
CAS number	3581-87-1
COE number	11626
Flavouring type	substances
FL No.	15.089
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	77129
IUPAC Name	2-methyl-1,3-thiazole
InChI	InChI=1S/C4H5NS/c1-4-5-2-3-6-4/h2-3H,1H3
InChI Key	VZWOXDYRBDIHMA-UHFFFAOYSA-N
Canonical SMILES	CC1=NC=CS1
Molecular Formula	C4H5NS
Wikipedia	2-methylthiazole

From Pubchem

Property Name	Property Value
Molecular Weight	99.151
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	46.8
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 A A D F Q g S u g R I I E A i k A B A n R A A A 8 K B R C j h I Q A w Y I A A A A A A A A A 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	99.014
Exact Mass	99.014
XLogP3	None
XLogP3-AA	1.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	6
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+	0.9863
Human Intestinal Absorption	HIA+	0.9864
Caco-2 Permeability	Caco2+	0.5181
P-glycoprotein Substrate	Non-substrate	0.8384
P-glycoprotein Inhibitor	Non-inhibitor	0.9395
P-glycoprotein Inhibitor	Non-inhibitor	0.9931
Renal Organic Cation Transporter	Non-inhibitor	0.8672
Distribution
Subcellular localization	Lysosome	0.4026
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7831
CYP450 2D6 Substrate	Non-substrate	0.9071
CYP450 3A4 Substrate	Non-substrate	0.7784
CYP450 1A2 Inhibitor	Inhibitor	0.7690
CYP450 2C9 Inhibitor	Non-inhibitor	0.6623
CYP450 2D6 Inhibitor	Non-inhibitor	0.7019
CYP450 2C19 Inhibitor	Inhibitor	0.7991
CYP450 3A4 Inhibitor	Non-inhibitor	0.9852
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5663
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9886
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9617
AMES Toxicity	Non AMES toxic	0.6513
Carcinogens	Non-carcinogens	0.8841
Fish Toxicity	High FHMT	0.6890
Tetrahymena Pyriformis Toxicity	High TPT	0.7795
Honey Bee Toxicity	High HBT	0.6604
Biodegradation	Not ready biodegradable	0.6840
Acute Oral Toxicity	III	0.6685
Carcinogenicity (Three-class)	Warning	0.4728

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.4116	LogS
Caco-2 Permeability	1.4245	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0781	LD50, mol/kg
Fish Toxicity	2.1397	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3220	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Thiazoles
Intermediate Tree Nodes	Not available
Direct Parent	Thiazoles
Alternative Parents	Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Heteroaromatic compounds Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Heteroaromatic compound - Thiazole - 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 thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms.