METHYL PHTHALYL ETHYL GLYCOLATE

Mainterm	METHYL PHTHALYL ETHYL GLYCOLATE
CAS Reg.No.(or other ID)	85-71-2
Regnum	175.105

From www.fda.gov

2D Structure
CID	221066
IUPAC Name	2-O-(2-ethoxy-2-oxoethyl) 1-O-methyl benzene-1,2-dicarboxylate
InChI	InChI=1S/C13H14O6/c1-3-18-11(14)8-19-13(16)10-7-5-4-6-9(10)12(15)17-2/h4-7H,3,8H2,1-2H3
InChI Key	OYMDOVKIWFMTAW-UHFFFAOYSA-N
Canonical SMILES	CCOC(=O)COC(=O)C1=CC=CC=C1C(=O)OC
Molecular Formula	C13H14O6
Wikipedia	methyl phthalyl ethyl glycolate

From Pubchem

Property Name	Property Value
Molecular Weight	266.249
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Complexity	338.0
CACTVS Substructure Key Fingerprint	A A A D c c 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 w A A A A A A A A A A A B A A A A G g A A A A A A D A C g m A I y C I A A B A C I A i D S C A I C A A A k A A A I i A F A C M g J J j K A N R y C M Q A k w A E K q Y f L y K C O g A A A A A A Q A A A A A A A A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	78.9
Monoisotopic Mass	266.079
Exact Mass	266.079
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	19
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+	0.9179
Human Intestinal Absorption	HIA+	0.9318
Caco-2 Permeability	Caco2+	0.6414
P-glycoprotein Substrate	Non-substrate	0.5701
P-glycoprotein Inhibitor	Non-inhibitor	0.6465
P-glycoprotein Inhibitor	Non-inhibitor	0.8722
Renal Organic Cation Transporter	Non-inhibitor	0.8791
Distribution
Subcellular localization	Mitochondria	0.9132
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8782
CYP450 2D6 Substrate	Non-substrate	0.8958
CYP450 3A4 Substrate	Non-substrate	0.6139
CYP450 1A2 Inhibitor	Non-inhibitor	0.5665
CYP450 2C9 Inhibitor	Non-inhibitor	0.7159
CYP450 2D6 Inhibitor	Non-inhibitor	0.9161
CYP450 2C19 Inhibitor	Non-inhibitor	0.5558
CYP450 3A4 Inhibitor	Non-inhibitor	0.8929
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5565
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9765
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8527
AMES Toxicity	Non AMES toxic	0.8552
Carcinogens	Non-carcinogens	0.7105
Fish Toxicity	High FHMT	0.8900
Tetrahymena Pyriformis Toxicity	High TPT	0.9347
Honey Bee Toxicity	High HBT	0.5169
Biodegradation	Ready biodegradable	0.6618
Acute Oral Toxicity	IV	0.6070
Carcinogenicity (Three-class)	Non-required	0.5996

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6010	LogS
Caco-2 Permeability	0.8522	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5637	LD50, mol/kg
Fish Toxicity	1.7572	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1700	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acid esters
Alternative Parents	Tricarboxylic acids and derivatives Carbonyl compounds Methyl esters Hydrocarbon derivatives Organic oxides Benzoyl derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoate ester - Tricarboxylic acid or derivatives - Benzoyl - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.