iso-Propyl 4-oxopentanoate

Chemical name	iso-Propyl 4-oxopentanoate
CAS number	21884-26-4
Flavouring type	substances
FL No.	09.833
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	89084
IUPAC Name	propan-2-yl 4-oxopentanoate
InChI	InChI=1S/C8H14O3/c1-6(2)11-8(10)5-4-7(3)9/h6H,4-5H2,1-3H3
InChI Key	MGJRGGIHFUREHT-UHFFFAOYSA-N
Canonical SMILES	CC(C)OC(=O)CCC(=O)C
Molecular Formula	C8H14O3

From Pubchem

Property Name	Property Value
Molecular Weight	158.197
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Complexity	149.0
CACTVS Substructure Key Fingerprint	A A A D c c B w M 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 A A A A A G g A A A A A A C B S g g A I C C A A A B A A I A I C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A C A A A E A A A A A A C L 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	43.4
Monoisotopic Mass	158.094
Exact Mass	158.094
XLogP3	None
XLogP3-AA	0.5
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+	0.9823
Human Intestinal Absorption	HIA+	0.9783
Caco-2 Permeability	Caco2+	0.6712
P-glycoprotein Substrate	Non-substrate	0.7115
P-glycoprotein Inhibitor	Non-inhibitor	0.7369
P-glycoprotein Inhibitor	Non-inhibitor	0.6942
Renal Organic Cation Transporter	Non-inhibitor	0.9105
Distribution
Subcellular localization	Mitochondria	0.8256
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8317
CYP450 2D6 Substrate	Non-substrate	0.8917
CYP450 3A4 Substrate	Non-substrate	0.5375
CYP450 1A2 Inhibitor	Non-inhibitor	0.8360
CYP450 2C9 Inhibitor	Non-inhibitor	0.8773
CYP450 2D6 Inhibitor	Non-inhibitor	0.9636
CYP450 2C19 Inhibitor	Non-inhibitor	0.9277
CYP450 3A4 Inhibitor	Non-inhibitor	0.9590
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9400
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9528
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9313
AMES Toxicity	Non AMES toxic	0.9632
Carcinogens	Carcinogens	0.5812
Fish Toxicity	High FHMT	0.7685
Tetrahymena Pyriformis Toxicity	Low TPT	0.6010
Honey Bee Toxicity	High HBT	0.7882
Biodegradation	Ready biodegradable	0.9016
Acute Oral Toxicity	III	0.6623
Carcinogenicity (Three-class)	Non-required	0.6292

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.5842	LogS
Caco-2 Permeability	0.9328	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3180	LD50, mol/kg
Fish Toxicity	1.2886	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.2489	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Keto acids and derivatives
Subclass	Gamma-keto acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Gamma-keto acids and derivatives
Alternative Parents	Carboxylic acid esters Ketones Organic oxides Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Gamma-keto acid - Fatty acid ester - Fatty acyl - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.