4-Butylthiazole

Chemical name	4-Butylthiazole
CAS number	53833-33-3
Flavouring type	substances
FL No.	15.118
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	567305
IUPAC Name	4-butyl-1,3-thiazole
InChI	InChI=1S/C7H11NS/c1-2-3-4-7-5-9-6-8-7/h5-6H,2-4H2,1H3
InChI Key	FXVDDYOQIPLCAV-UHFFFAOYSA-N
Canonical SMILES	CCCCC1=CSC=N1
Molecular Formula	C7H11NS
Wikipedia	4-butylthiazole

From Pubchem

Property Name	Property Value
Molecular Weight	141.232
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Complexity	75.3
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 i F V g S m g R I I E A i k A Q R j R A A A 8 K B x C j g A Q B Q 4 I A g A I A I g k Q C E A A A A g A A A 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	141.061
Exact Mass	141.061
XLogP3	None
XLogP3-AA	2.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
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+	0.9844
Human Intestinal Absorption	HIA+	0.9933
Caco-2 Permeability	Caco2+	0.5881
P-glycoprotein Substrate	Non-substrate	0.6747
P-glycoprotein Inhibitor	Non-inhibitor	0.8934
P-glycoprotein Inhibitor	Non-inhibitor	0.9721
Renal Organic Cation Transporter	Non-inhibitor	0.7413
Distribution
Subcellular localization	Lysosome	0.4475
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8227
CYP450 2D6 Substrate	Non-substrate	0.8062
CYP450 3A4 Substrate	Non-substrate	0.7323
CYP450 1A2 Inhibitor	Inhibitor	0.8067
CYP450 2C9 Inhibitor	Non-inhibitor	0.5900
CYP450 2D6 Inhibitor	Non-inhibitor	0.6858
CYP450 2C19 Inhibitor	Inhibitor	0.6020
CYP450 3A4 Inhibitor	Non-inhibitor	0.9927
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5107
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9549
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9489
AMES Toxicity	Non AMES toxic	0.5365
Carcinogens	Non-carcinogens	0.8978
Fish Toxicity	High FHMT	0.8421
Tetrahymena Pyriformis Toxicity	High TPT	0.9678
Honey Bee Toxicity	Low HBT	0.5000
Biodegradation	Not ready biodegradable	0.8187
Acute Oral Toxicity	III	0.5771
Carcinogenicity (Three-class)	Non-required	0.5541

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8437	LogS
Caco-2 Permeability	1.3961	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3946	LD50, mol/kg
Fish Toxicity	1.7108	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0812	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.