Vinyl neodecanoate

From www.fda.gov

2D Structure
CID	162097
IUPAC Name	ethenyl 7,7-dimethyloctanoate
InChI	InChI=1S/C12H22O2/c1-5-14-11(13)9-7-6-8-10-12(2,3)4/h5H,1,6-10H2,2-4H3
InChI Key	TVFJAZCVMOXQRK-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)CCCCCC(=O)OC=C
Molecular Formula	C12H22O2
Wikipedia	vinyl neodecanoate

From Pubchem

Property Name	Property Value
Molecular Weight	198.306
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Complexity	177.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 D g C g g A I C C A A A B A C I A A C S C A A A C A A A A A A I A A E A A A A A A B I A A A A A A A A E A A A A A A G I y O C N 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	26.3
Monoisotopic Mass	198.162
Exact Mass	198.162
XLogP3	None
XLogP3-AA	4.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9877
Human Intestinal Absorption	HIA+	0.9792
Caco-2 Permeability	Caco2+	0.7072
P-glycoprotein Substrate	Non-substrate	0.6196
P-glycoprotein Inhibitor	Non-inhibitor	0.7364
P-glycoprotein Inhibitor	Inhibitor	0.5230
Renal Organic Cation Transporter	Non-inhibitor	0.9013
Distribution
Subcellular localization	Mitochondria	0.4461
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8387
CYP450 2D6 Substrate	Non-substrate	0.9035
CYP450 3A4 Substrate	Substrate	0.5216
CYP450 1A2 Inhibitor	Non-inhibitor	0.5881
CYP450 2C9 Inhibitor	Non-inhibitor	0.8566
CYP450 2D6 Inhibitor	Non-inhibitor	0.9487
CYP450 2C19 Inhibitor	Non-inhibitor	0.8083
CYP450 3A4 Inhibitor	Non-inhibitor	0.8892
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9176
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9469
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9117
AMES Toxicity	Non AMES toxic	0.9463
Carcinogens	Carcinogens	0.6076
Fish Toxicity	High FHMT	0.9950
Tetrahymena Pyriformis Toxicity	High TPT	0.9990
Honey Bee Toxicity	High HBT	0.8305
Biodegradation	Not ready biodegradable	0.8741
Acute Oral Toxicity	III	0.9337
Carcinogenicity (Three-class)	Non-required	0.5692

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.5886	LogS
Caco-2 Permeability	1.2129	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6696	LD50, mol/kg
Fish Toxicity	-0.1441	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.2916	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Fatty acid esters
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Enol esters
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Enol ester - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.