5-Methyl-2-pentylthiazole

Chemical name	5-Methyl-2-pentylthiazole
CAS number	86290-21-3
Flavouring type	substances
FL No.	15.084
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	55296073
IUPAC Name	5-methyl-2-pentyl-1,3-thiazole
InChI	InChI=1S/C9H15NS/c1-3-4-5-6-9-10-7-8(2)11-9/h7H,3-6H2,1-2H3
InChI Key	NEZJGDWWXKETPZ-UHFFFAOYSA-N
Canonical SMILES	CCCCCC1=NC=C(S1)C
Molecular Formula	C9H15NS
Wikipedia	5-methyl-2-pentylthiazole

From Pubchem

Property Name	Property Value
Molecular Weight	169.286
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	106.0
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 C A D B U g Q u g R I I E A i k A B B n R A A A 8 K B R C D h A U A w 4 Q A A A A A J g g Q A E A A A A A A D g A A E Q 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	169.093
Exact Mass	169.093
XLogP3	None
XLogP3-AA	3.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9887
Human Intestinal Absorption	HIA+	0.9882
Caco-2 Permeability	Caco2+	0.5688
P-glycoprotein Substrate	Non-substrate	0.6167
P-glycoprotein Inhibitor	Non-inhibitor	0.8959
P-glycoprotein Inhibitor	Non-inhibitor	0.9599
Renal Organic Cation Transporter	Non-inhibitor	0.7600
Distribution
Subcellular localization	Lysosome	0.4859
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8216
CYP450 2D6 Substrate	Non-substrate	0.8005
CYP450 3A4 Substrate	Non-substrate	0.6771
CYP450 1A2 Inhibitor	Inhibitor	0.8240
CYP450 2C9 Inhibitor	Inhibitor	0.5000
CYP450 2D6 Inhibitor	Non-inhibitor	0.6588
CYP450 2C19 Inhibitor	Inhibitor	0.7018
CYP450 3A4 Inhibitor	Non-inhibitor	0.9870
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5000
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9719
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8628
AMES Toxicity	Non AMES toxic	0.6217
Carcinogens	Non-carcinogens	0.8962
Fish Toxicity	High FHMT	0.9292
Tetrahymena Pyriformis Toxicity	High TPT	0.9866
Honey Bee Toxicity	High HBT	0.5427
Biodegradation	Not ready biodegradable	0.6939
Acute Oral Toxicity	III	0.6047
Carcinogenicity (Three-class)	Non-required	0.5383

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.5059	LogS
Caco-2 Permeability	1.3050	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4512	LD50, mol/kg
Fish Toxicity	1.2167	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9604	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Thiazoles
Intermediate Tree Nodes	Not available
Direct Parent	2,5-disubstituted thiazoles
Alternative Parents	Organopnictogen compounds Azacyclic compounds Hydrocarbon derivatives Heteroaromatic compounds Organonitrogen compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	2,5-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 2,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2 and 5 only.