DIMETHYL 1,4-CYCLOHEXANEDICARBOXYLATE

Mainterm	DIMETHYL 1,4-CYCLOHEXANEDICARBOXYLATE
CAS Reg.No.(or other ID)	94-60-0
Regnum	175.105

From www.fda.gov

2D Structure
CID	7198
IUPAC Name	dimethyl cyclohexane-1,4-dicarboxylate
InChI	InChI=1S/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3
InChI Key	LNGAGQAGYITKCW-UHFFFAOYSA-N
Canonical SMILES	COC(=O)C1CCC(CC1)C(=O)OC
Molecular Formula	C10H16O4

From Pubchem

Property Name	Property Value
Molecular Weight	200.234
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Complexity	192.0
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 w A A A A A A A A A A A A A A A A G g A A A A A A D Q 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 D C O A A A A A A A A A A C 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	200.105
Exact Mass	200.105
XLogP3	None
XLogP3-AA	1.1
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+	0.9414
Human Intestinal Absorption	HIA+	0.9098
Caco-2 Permeability	Caco2+	0.6521
P-glycoprotein Substrate	Non-substrate	0.7327
P-glycoprotein Inhibitor	Non-inhibitor	0.9283
P-glycoprotein Inhibitor	Non-inhibitor	0.7477
Renal Organic Cation Transporter	Non-inhibitor	0.8673
Distribution
Subcellular localization	Mitochondria	0.8606
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8606
CYP450 2D6 Substrate	Non-substrate	0.9130
CYP450 3A4 Substrate	Non-substrate	0.6381
CYP450 1A2 Inhibitor	Non-inhibitor	0.9186
CYP450 2C9 Inhibitor	Non-inhibitor	0.9321
CYP450 2D6 Inhibitor	Non-inhibitor	0.9549
CYP450 2C19 Inhibitor	Non-inhibitor	0.9571
CYP450 3A4 Inhibitor	Non-inhibitor	0.9697
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9434
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9295
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9475
AMES Toxicity	Non AMES toxic	0.8684
Carcinogens	Non-carcinogens	0.8014
Fish Toxicity	High FHMT	0.8451
Tetrahymena Pyriformis Toxicity	High TPT	0.7608
Honey Bee Toxicity	High HBT	0.7157
Biodegradation	Ready biodegradable	0.8086
Acute Oral Toxicity	III	0.8962
Carcinogenicity (Three-class)	Non-required	0.7358

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1472	LogS
Caco-2 Permeability	1.0059	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0121	LD50, mol/kg
Fish Toxicity	1.1444	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6020	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Dicarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Dicarboxylic acids and derivatives
Alternative Parents	Hydrocarbon derivatives Methyl esters Carbonyl compounds Organic oxides
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.