2-Propylthiazole

Chemical name	2-Propylthiazole
CAS number	17626-75-4
Flavouring type	substances
FL No.	15.098
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	87198
IUPAC Name	2-propyl-1,3-thiazole
InChI	InChI=1S/C6H9NS/c1-2-3-6-7-4-5-8-6/h4-5H,2-3H2,1H3
InChI Key	CMOIEFFAOUQJPS-UHFFFAOYSA-N
Canonical SMILES	CCCC1=NC=CS1
Molecular Formula	C6H9NS
Wikipedia	2-propylthiazole

From Pubchem

Property Name	Property Value
Molecular Weight	127.205
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	65.5
CACTVS Substructure Key Fingerprint	A A A D c c 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 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 4 I A A A A A A g g A A E 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	127.046
Exact Mass	127.046
XLogP3	None
XLogP3-AA	2.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
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+	0.9835
Human Intestinal Absorption	HIA+	0.9922
Caco-2 Permeability	Caco2+	0.5640
P-glycoprotein Substrate	Non-substrate	0.7383
P-glycoprotein Inhibitor	Non-inhibitor	0.8979
P-glycoprotein Inhibitor	Non-inhibitor	0.9709
Renal Organic Cation Transporter	Non-inhibitor	0.7757
Distribution
Subcellular localization	Lysosome	0.3553
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7905
CYP450 2D6 Substrate	Non-substrate	0.8342
CYP450 3A4 Substrate	Non-substrate	0.7410
CYP450 1A2 Inhibitor	Inhibitor	0.8557
CYP450 2C9 Inhibitor	Non-inhibitor	0.5189
CYP450 2D6 Inhibitor	Non-inhibitor	0.6629
CYP450 2C19 Inhibitor	Inhibitor	0.6921
CYP450 3A4 Inhibitor	Non-inhibitor	0.9892
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6424
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9631
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9459
AMES Toxicity	Non AMES toxic	0.5517
Carcinogens	Non-carcinogens	0.8935
Fish Toxicity	High FHMT	0.7562
Tetrahymena Pyriformis Toxicity	High TPT	0.9581
Honey Bee Toxicity	High HBT	0.5560
Biodegradation	Not ready biodegradable	0.5635
Acute Oral Toxicity	III	0.6420
Carcinogenicity (Three-class)	Non-required	0.4762

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.5255	LogS
Caco-2 Permeability	1.4528	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3638	LD50, mol/kg
Fish Toxicity	1.8431	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7473	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.