DIMETHYLCYCLOHEXYL PHTHALATE

Mainterm	DIMETHYLCYCLOHEXYL PHTHALATE
CAS Reg.No.(or other ID)	1322-94-7
Regnum	177.1200

From www.fda.gov

2D Structure
CID	73988
IUPAC Name	2-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid
InChI	InChI=1S/C16H20O4/c1-16(2)9-7-11(8-10-16)20-15(19)13-6-4-3-5-12(13)14(17)18/h3-6,11H,7-10H2,1-2H3,(H,17,18)
InChI Key	GPIZVEQCOQOIPD-UHFFFAOYSA-N
Canonical SMILES	CC1(CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)O)C
Molecular Formula	C16H20O4

From Pubchem

Property Name	Property Value
Molecular Weight	276.332
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Complexity	365.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 Y A A A A A A A A A A B A A A A G g A A C A A A D h S g m A I y C I A A B g 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 C c Q A k w A E I u Y f L y O C P g A A A A A A Q A A B A A A A A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	63.6
Monoisotopic Mass	276.136
Exact Mass	276.136
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
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+	0.8649
Human Intestinal Absorption	HIA+	0.9639
Caco-2 Permeability	Caco2+	0.6845
P-glycoprotein Substrate	Substrate	0.6267
P-glycoprotein Inhibitor	Non-inhibitor	0.6650
P-glycoprotein Inhibitor	Non-inhibitor	0.8227
Renal Organic Cation Transporter	Non-inhibitor	0.8379
Distribution
Subcellular localization	Mitochondria	0.9604
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7388
CYP450 2D6 Substrate	Non-substrate	0.9066
CYP450 3A4 Substrate	Substrate	0.6287
CYP450 1A2 Inhibitor	Non-inhibitor	0.8750
CYP450 2C9 Inhibitor	Inhibitor	0.5000
CYP450 2D6 Inhibitor	Non-inhibitor	0.9027
CYP450 2C19 Inhibitor	Non-inhibitor	0.8699
CYP450 3A4 Inhibitor	Non-inhibitor	0.8234
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9632
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9706
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7995
AMES Toxicity	Non AMES toxic	0.9317
Carcinogens	Non-carcinogens	0.8640
Fish Toxicity	High FHMT	0.9953
Tetrahymena Pyriformis Toxicity	High TPT	0.9826
Honey Bee Toxicity	High HBT	0.6682
Biodegradation	Not ready biodegradable	0.8715
Acute Oral Toxicity	III	0.7261
Carcinogenicity (Three-class)	Non-required	0.6954

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.8043	LogS
Caco-2 Permeability	0.9611	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8084	LD50, mol/kg
Fish Toxicity	-0.2934	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.8542	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	Carboxylic acid esters Benzoic acids Hydrocarbon derivatives Organic oxides Organooxygen compounds Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acids
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoate ester - Benzoic acid - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - 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 benzoic acid esters. These are ester derivatives of benzoic acid.