6,10-Dimethylundecan-2-one

Chemical name	6,10-Dimethylundecan-2-one
CAS number	1604-34-8
COE number	11068
Flavouring type	substances
FL No.	07.157
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	95495
IUPAC Name	6,10-dimethylundecan-2-one
InChI	InChI=1S/C13H26O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h11-12H,5-10H2,1-4H3
InChI Key	RBGLEUBCAJNCTR-UHFFFAOYSA-N
Canonical SMILES	CC(C)CCCC(C)CCCC(=O)C
Molecular Formula	C13H26O
Wikipedia	hexahydropseudoionone

From Pubchem

Property Name	Property Value
Molecular Weight	198.35
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	8
Complexity	149.0
CACTVS Substructure Key Fingerprint	A A A D c e B w 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 A A A A A A A A A A A A A G g A A A A A A D Q S A g A A C A A A A A A A I A I A Q A 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 A A A A A A A A A A A E I i M C O 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	17.1
Monoisotopic Mass	198.198
Exact Mass	198.198
XLogP3	None
XLogP3-AA	4.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9846
Human Intestinal Absorption	HIA+	0.9909
Caco-2 Permeability	Caco2+	0.8080
P-glycoprotein Substrate	Non-substrate	0.6799
P-glycoprotein Inhibitor	Non-inhibitor	0.8274
P-glycoprotein Inhibitor	Non-inhibitor	0.6163
Renal Organic Cation Transporter	Non-inhibitor	0.8659
Distribution
Subcellular localization	Mitochondria	0.5436
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8289
CYP450 2D6 Substrate	Non-substrate	0.8206
CYP450 3A4 Substrate	Non-substrate	0.5589
CYP450 1A2 Inhibitor	Non-inhibitor	0.5590
CYP450 2C9 Inhibitor	Non-inhibitor	0.9285
CYP450 2D6 Inhibitor	Non-inhibitor	0.9656
CYP450 2C19 Inhibitor	Non-inhibitor	0.9507
CYP450 3A4 Inhibitor	Non-inhibitor	0.9831
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9231
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8212
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7904
AMES Toxicity	Non AMES toxic	0.9413
Carcinogens	Carcinogens	0.6154
Fish Toxicity	High FHMT	0.8516
Tetrahymena Pyriformis Toxicity	High TPT	0.9010
Honey Bee Toxicity	High HBT	0.7555
Biodegradation	Ready biodegradable	0.7385
Acute Oral Toxicity	III	0.7687
Carcinogenicity (Three-class)	Non-required	0.7469

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.0551	LogS
Caco-2 Permeability	1.3323	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3767	LD50, mol/kg
Fish Toxicity	1.0166	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7619	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Not available
Direct Parent	Ketones
Alternative Parents	Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.