DIMETHYL GLUTARATE

From www.fda.gov

2D Structure
CID	14242
IUPAC Name	dimethyl pentanedioate
InChI	InChI=1S/C7H12O4/c1-10-6(8)4-3-5-7(9)11-2/h3-5H2,1-2H3
InChI Key	XTDYIOOONNVFMA-UHFFFAOYSA-N
Canonical SMILES	COC(=O)CCCC(=O)OC
Molecular Formula	C7H12O4
Wikipedia	dimethyl glutarate

From Pubchem

Property Name	Property Value
Molecular Weight	160.169
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Complexity	125.0
CACTVS Substructure Key Fingerprint	A A A D c c B g 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 C I J g g 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	160.074
Exact Mass	160.074
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+	0.9785
Human Intestinal Absorption	HIA+	0.7244
Caco-2 Permeability	Caco2+	0.6156
P-glycoprotein Substrate	Non-substrate	0.7388
P-glycoprotein Inhibitor	Non-inhibitor	0.9022
P-glycoprotein Inhibitor	Non-inhibitor	0.8730
Renal Organic Cation Transporter	Non-inhibitor	0.8980
Distribution
Subcellular localization	Mitochondria	0.8034
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8364
CYP450 2D6 Substrate	Non-substrate	0.9036
CYP450 3A4 Substrate	Non-substrate	0.6118
CYP450 1A2 Inhibitor	Non-inhibitor	0.9208
CYP450 2C9 Inhibitor	Non-inhibitor	0.9470
CYP450 2D6 Inhibitor	Non-inhibitor	0.9644
CYP450 2C19 Inhibitor	Non-inhibitor	0.9584
CYP450 3A4 Inhibitor	Non-inhibitor	0.9786
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9555
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9507
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9661
AMES Toxicity	Non AMES toxic	0.9156
Carcinogens	Non-carcinogens	0.6400
Fish Toxicity	High FHMT	0.6100
Tetrahymena Pyriformis Toxicity	Low TPT	0.8703
Honey Bee Toxicity	High HBT	0.7380
Biodegradation	Ready biodegradable	0.8909
Acute Oral Toxicity	III	0.8726
Carcinogenicity (Three-class)	Non-required	0.8027

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.1344	LogS
Caco-2 Permeability	0.6810	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4344	LD50, mol/kg
Fish Toxicity	0.9195	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-1.0449	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.