BIS(2-ETHYLHEXYL) CYCLOHEXANE-1,2-DICARBOXYLATE

Mainterm	BIS(2-ETHYLHEXYL) CYCLOHEXANE-1,2-DICARBOXYLATE
CAS Reg.No.(or other ID)	84-71-9
Regnum	175.105

From www.fda.gov

2D Structure
CID	6784
IUPAC Name	bis(2-ethylhexyl) cyclohexane-1,2-dicarboxylate
InChI	InChI=1S/C24H44O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h19-22H,5-18H2,1-4H3
InChI Key	DIMOQAGSNHTROK-UHFFFAOYSA-N
Canonical SMILES	CCCCC(CC)COC(=O)C1CCCCC1C(=O)OCC(CC)CCCC
Molecular Formula	C24H44O4

From Pubchem

Property Name	Property Value
Molecular Weight	396.612
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	16
Complexity	394.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 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 g 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 C A A A E A A A A A A H L y K C O g A A A A A A A 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	52.6
Monoisotopic Mass	396.324
Exact Mass	396.324
XLogP3	None
XLogP3-AA	7.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	28
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
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+	0.9349
Human Intestinal Absorption	HIA+	0.9756
Caco-2 Permeability	Caco2+	0.6806
P-glycoprotein Substrate	Non-substrate	0.5831
P-glycoprotein Inhibitor	Non-inhibitor	0.7619
P-glycoprotein Inhibitor	Non-inhibitor	0.5224
Renal Organic Cation Transporter	Non-inhibitor	0.8421
Distribution
Subcellular localization	Mitochondria	0.8046
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8718
CYP450 2D6 Substrate	Non-substrate	0.8799
CYP450 3A4 Substrate	Non-substrate	0.5938
CYP450 1A2 Inhibitor	Non-inhibitor	0.8441
CYP450 2C9 Inhibitor	Non-inhibitor	0.8574
CYP450 2D6 Inhibitor	Non-inhibitor	0.8175
CYP450 2C19 Inhibitor	Non-inhibitor	0.8438
CYP450 3A4 Inhibitor	Non-inhibitor	0.8669
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7985
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8949
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8700
AMES Toxicity	Non AMES toxic	0.9240
Carcinogens	Non-carcinogens	0.6763
Fish Toxicity	High FHMT	0.9894
Tetrahymena Pyriformis Toxicity	High TPT	0.9989
Honey Bee Toxicity	High HBT	0.6905
Biodegradation	Ready biodegradable	0.5698
Acute Oral Toxicity	IV	0.6447
Carcinogenicity (Three-class)	Non-required	0.4984

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.9128	LogS
Caco-2 Permeability	0.9806	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	0.8519	LD50, mol/kg
Fish Toxicity	0.4036	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.6661	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	Carboxylic acid esters Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Dicarboxylic acid or derivatives - 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.