2-Isobutyl-4-methyl thiazole

Chemical name	2-Isobutyl-4-methyl thiazole
CAS number	61323-24-8
Flavouring type	substances
FL No.	15.115
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	574813
IUPAC Name	4-methyl-2-(2-methylpropyl)-1,3-thiazole
InChI	InChI=1S/C8H13NS/c1-6(2)4-8-9-7(3)5-10-8/h5-6H,4H2,1-3H3
InChI Key	JBUCYVMFLWLDIO-UHFFFAOYSA-N
Canonical SMILES	CC1=CSC(=N1)CC(C)C
Molecular Formula	C8H13NS

From Pubchem

Property Name	Property Value
Molecular Weight	155.259
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	103.0
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 D Q i F V g C i g R I I E A i k A Q R i R A A A 8 K B B C j g A A B Q w I A A A A A A g g Q A E A A A A A A C 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	41.1
Monoisotopic Mass	155.077
Exact Mass	155.077
XLogP3	None
XLogP3-AA	3.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.9891
Human Intestinal Absorption	HIA+	0.9815
Caco-2 Permeability	Caco2+	0.5385
P-glycoprotein Substrate	Non-substrate	0.7680
P-glycoprotein Inhibitor	Non-inhibitor	0.8308
P-glycoprotein Inhibitor	Non-inhibitor	0.9492
Renal Organic Cation Transporter	Non-inhibitor	0.8243
Distribution
Subcellular localization	Nucleus	0.3664
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8040
CYP450 2D6 Substrate	Non-substrate	0.7943
CYP450 3A4 Substrate	Non-substrate	0.6059
CYP450 1A2 Inhibitor	Inhibitor	0.6399
CYP450 2C9 Inhibitor	Non-inhibitor	0.6960
CYP450 2D6 Inhibitor	Non-inhibitor	0.7004
CYP450 2C19 Inhibitor	Inhibitor	0.5159
CYP450 3A4 Inhibitor	Non-inhibitor	0.9752
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5709
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9889
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8900
AMES Toxicity	AMES toxic	0.7890
Carcinogens	Non-carcinogens	0.8486
Fish Toxicity	High FHMT	0.8761
Tetrahymena Pyriformis Toxicity	High TPT	0.9217
Honey Bee Toxicity	High HBT	0.6480
Biodegradation	Not ready biodegradable	0.8012
Acute Oral Toxicity	III	0.6572
Carcinogenicity (Three-class)	Non-required	0.4425

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.5712	LogS
Caco-2 Permeability	1.3557	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3397	LD50, mol/kg
Fish Toxicity	1.3251	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8918	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Thiazoles
Intermediate Tree Nodes	Not available
Direct Parent	2,4-disubstituted thiazoles
Alternative Parents	Organopnictogen compounds Azacyclic compounds Hydrocarbon derivatives Heteroaromatic compounds Organonitrogen compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	2,4-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 2,4-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at the positions 2 and 3.