2-Isobutyl-3-thiazoline

Chemical name	2-Isobutyl-3-thiazoline
CAS number	39800-92-5
Flavouring type	substances
FL No.	15.119
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	14701079
IUPAC Name	2-(2-methylpropyl)-2,5-dihydro-1,3-thiazole
InChI	InChI=1S/C7H13NS/c1-6(2)5-7-8-3-4-9-7/h3,6-7H,4-5H2,1-2H3
InChI Key	HNGAQXOAPFFRPE-UHFFFAOYSA-N
Canonical SMILES	CC(C)CC1N=CCS1
Molecular Formula	C7H13NS

From Pubchem

Property Name	Property Value
Molecular Weight	143.248
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	110.0
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 Q A A A A A A A A A A A A A A A A A A A A A A H A Q A A A A A D Q D F Q A S C A A I A A A g g A B A h B A A A A A B A A B A A A A A Q A A A A A A A g g A A A A A A A A A A g A A A A A A A I 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	37.7
Monoisotopic Mass	143.077
Exact Mass	143.077
XLogP3	None
XLogP3-AA	1.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9678
Human Intestinal Absorption	HIA+	0.9556
Caco-2 Permeability	Caco2-	0.5110
P-glycoprotein Substrate	Non-substrate	0.7045
P-glycoprotein Inhibitor	Non-inhibitor	0.8222
P-glycoprotein Inhibitor	Non-inhibitor	0.9006
Renal Organic Cation Transporter	Non-inhibitor	0.5892
Distribution
Subcellular localization	Lysosome	0.4982
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8288
CYP450 2D6 Substrate	Non-substrate	0.7360
CYP450 3A4 Substrate	Non-substrate	0.6385
CYP450 1A2 Inhibitor	Inhibitor	0.5373
CYP450 2C9 Inhibitor	Non-inhibitor	0.7960
CYP450 2D6 Inhibitor	Non-inhibitor	0.6305
CYP450 2C19 Inhibitor	Non-inhibitor	0.5738
CYP450 3A4 Inhibitor	Non-inhibitor	0.9676
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7233
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9845
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9401
AMES Toxicity	AMES toxic	0.5623
Carcinogens	Non-carcinogens	0.8211
Fish Toxicity	High FHMT	0.8657
Tetrahymena Pyriformis Toxicity	High TPT	0.9786
Honey Bee Toxicity	High HBT	0.6140
Biodegradation	Not ready biodegradable	0.9740
Acute Oral Toxicity	III	0.5688
Carcinogenicity (Three-class)	Non-required	0.5705

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.3478	LogS
Caco-2 Permeability	1.0042	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5124	LD50, mol/kg
Fish Toxicity	1.5771	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1033	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azolines
Subclass	Thiazolines
Intermediate Tree Nodes	Not available
Direct Parent	Thiazolines
Alternative Parents	Dialkylthioethers Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Imines Azacyclic compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Meta-thiazoline - Azacycle - Dialkylthioether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Thioether - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Imine - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.