2,6-DIMETHYLNAPHTHALENE DICARBOXYLATE

Mainterm	2,6-DIMETHYLNAPHTHALENE DICARBOXYLATE
CAS Reg.No.(or other ID)	840-65-3
Regnum	175.300 177.1637

From www.fda.gov

2D Structure
CID	61225
IUPAC Name	dimethyl naphthalene-2,6-dicarboxylate
InChI	InChI=1S/C14H12O4/c1-17-13(15)11-5-3-10-8-12(14(16)18-2)6-4-9(10)7-11/h3-8H,1-2H3
InChI Key	GYUVMLBYMPKZAZ-UHFFFAOYSA-N
Canonical SMILES	COC(=O)C1=CC2=C(C=C1)C=C(C=C2)C(=O)OC
Molecular Formula	C14H12O4
Wikipedia	dimethyl-2,6-naphthalenedicarboxylate

From Pubchem

Property Name	Property Value
Molecular Weight	244.246
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Complexity	294.0
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 Y A A A A A A A A A D B U A A A G g A A A A A A D A C A m A I y C M 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 y P C O w A A C A A A Q A A C A A A Q A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	52.6
Monoisotopic Mass	244.074
Exact Mass	244.074
XLogP3	None
XLogP3-AA	2.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
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+	0.9205
Human Intestinal Absorption	HIA+	0.9871
Caco-2 Permeability	Caco2+	0.7866
P-glycoprotein Substrate	Non-substrate	0.6270
P-glycoprotein Inhibitor	Non-inhibitor	0.7908
P-glycoprotein Inhibitor	Non-inhibitor	0.6945
Renal Organic Cation Transporter	Non-inhibitor	0.8922
Distribution
Subcellular localization	Mitochondria	0.6468
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8076
CYP450 2D6 Substrate	Non-substrate	0.9257
CYP450 3A4 Substrate	Non-substrate	0.6300
CYP450 1A2 Inhibitor	Inhibitor	0.7967
CYP450 2C9 Inhibitor	Non-inhibitor	0.8759
CYP450 2D6 Inhibitor	Non-inhibitor	0.9420
CYP450 2C19 Inhibitor	Non-inhibitor	0.8859
CYP450 3A4 Inhibitor	Non-inhibitor	0.8792
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7208
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9757
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9487
AMES Toxicity	AMES toxic	0.6441
Carcinogens	Non-carcinogens	0.7544
Fish Toxicity	High FHMT	0.9771
Tetrahymena Pyriformis Toxicity	High TPT	0.9663
Honey Bee Toxicity	High HBT	0.7762
Biodegradation	Not ready biodegradable	0.7182
Acute Oral Toxicity	III	0.5114
Carcinogenicity (Three-class)	Non-required	0.6627

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5912	LogS
Caco-2 Permeability	1.1361	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1864	LD50, mol/kg
Fish Toxicity	0.0847	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.2141	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Naphthalenes
Subclass	Naphthalenecarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Naphthalenecarboxylic acids
Alternative Parents	Methyl esters Hydrocarbon derivatives Organic oxides Organooxygen compounds Dicarboxylic acids and derivatives
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	2-naphthalenecarboxylic acid - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as naphthalenecarboxylic acids. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.