DIMETHYL ISOPHTHALATE

From www.fda.gov

2D Structure
CID	15088
IUPAC Name	dimethyl benzene-1,3-dicarboxylate
InChI	InChI=1S/C10H10O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-6H,1-2H3
InChI Key	VNGOYPQMJFJDLV-UHFFFAOYSA-N
Canonical SMILES	COC(=O)C1=CC(=CC=C1)C(=O)OC
Molecular Formula	C10H10O4
Wikipedia	dimethyl isophthalate

From Pubchem

Property Name	Property Value
Molecular Weight	194.186
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Complexity	202.0
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 A m A I y C I A A B A C I A i D S C A A C A A A k A A A I i A E A C M g I J j K A N R i A M Q A k w A E I q Y e I 7 m i O A A A C A A A A A A A A A A Q A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	52.6
Monoisotopic Mass	194.058
Exact Mass	194.058
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+	0.9480
Human Intestinal Absorption	HIA+	0.9639
Caco-2 Permeability	Caco2+	0.7491
P-glycoprotein Substrate	Non-substrate	0.7424
P-glycoprotein Inhibitor	Non-inhibitor	0.9389
P-glycoprotein Inhibitor	Non-inhibitor	0.9419
Renal Organic Cation Transporter	Non-inhibitor	0.9155
Distribution
Subcellular localization	Mitochondria	0.8464
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8312
CYP450 2D6 Substrate	Non-substrate	0.9405
CYP450 3A4 Substrate	Non-substrate	0.7105
CYP450 1A2 Inhibitor	Non-inhibitor	0.8120
CYP450 2C9 Inhibitor	Non-inhibitor	0.9552
CYP450 2D6 Inhibitor	Non-inhibitor	0.9664
CYP450 2C19 Inhibitor	Non-inhibitor	0.9604
CYP450 3A4 Inhibitor	Non-inhibitor	0.9690
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9197
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9777
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9855
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.6549
Fish Toxicity	High FHMT	0.8924
Tetrahymena Pyriformis Toxicity	High TPT	0.8640
Honey Bee Toxicity	High HBT	0.7405
Biodegradation	Ready biodegradable	0.8369
Acute Oral Toxicity	III	0.8132
Carcinogenicity (Three-class)	Non-required	0.7574

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.7633	LogS
Caco-2 Permeability	1.1242	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8093	LD50, mol/kg
Fish Toxicity	0.9501	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3002	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Phthalic acid and derivatives - Phthalate esters
Direct Parent	m-Phthalate esters
Alternative Parents	M-phthalic acid and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Benzoyl derivatives Dicarboxylic acids and derivatives Benzoic acid esters Methyl esters
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Meta-phthalic acid ester - Meta_phthalic_acid - Benzoate ester - Benzoyl - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton.