DIMETHYL SEBACATE

From www.fda.gov

2D Structure
CID	7829
IUPAC Name	dimethyl decanedioate
InChI	InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3
InChI Key	ALOUNLDAKADEEB-UHFFFAOYSA-N
Canonical SMILES	COC(=O)CCCCCCCCC(=O)OC
Molecular Formula	C12H22O4
Wikipedia	dimethyl sebacate

From Pubchem

Property Name	Property Value
Molecular Weight	230.304
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	11
Complexity	179.0
CACTVS Substructure Key Fingerprint	A A A D c e B w 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 A A A A A A A A A A A A A G g A A A A A A C A C A g A I C C A A A B A A I A A 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 A A A A E A A A A A A G I y K C 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	52.6
Monoisotopic Mass	230.152
Exact Mass	230.152
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
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+	0.9654
Human Intestinal Absorption	HIA+	0.7681
Caco-2 Permeability	Caco2+	0.6245
P-glycoprotein Substrate	Non-substrate	0.7002
P-glycoprotein Inhibitor	Non-inhibitor	0.8864
P-glycoprotein Inhibitor	Non-inhibitor	0.7162
Renal Organic Cation Transporter	Non-inhibitor	0.8855
Distribution
Subcellular localization	Mitochondria	0.8550
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8513
CYP450 2D6 Substrate	Non-substrate	0.9014
CYP450 3A4 Substrate	Non-substrate	0.6199
CYP450 1A2 Inhibitor	Non-inhibitor	0.9053
CYP450 2C9 Inhibitor	Non-inhibitor	0.9286
CYP450 2D6 Inhibitor	Non-inhibitor	0.9566
CYP450 2C19 Inhibitor	Non-inhibitor	0.9626
CYP450 3A4 Inhibitor	Non-inhibitor	0.9731
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9526
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9101
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9341
AMES Toxicity	Non AMES toxic	0.9166
Carcinogens	Non-carcinogens	0.6738
Fish Toxicity	High FHMT	0.9092
Tetrahymena Pyriformis Toxicity	High TPT	0.8905
Honey Bee Toxicity	High HBT	0.7277
Biodegradation	Ready biodegradable	0.8013
Acute Oral Toxicity	III	0.8481
Carcinogenicity (Three-class)	Non-required	0.8272

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.9045	LogS
Caco-2 Permeability	0.5704	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5775	LD50, mol/kg
Fish Toxicity	0.6646	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8848	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 methyl esters
Alternative Parents	Methyl esters Hydrocarbon derivatives Organic oxides Dicarboxylic acids and derivatives Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid methyl ester - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - 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 methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.