2-TERT-PENTYLCYCLOHEXYL ACETATE

Mainterm	2-TERT-PENTYLCYCLOHEXYL ACETATE
Doc Type	NUL
CAS Reg.No.(or other ID)	67874-72-0
Regnum

From www.fda.gov

2D Structure
CID	62240
IUPAC Name	[2-(2-methylbutan-2-yl)cyclohexyl] acetate
InChI	InChI=1S/C13H24O2/c1-5-13(3,4)11-8-6-7-9-12(11)15-10(2)14/h11-12H,5-9H2,1-4H3
InChI Key	YEVACTAGDANHRH-UHFFFAOYSA-N
Canonical SMILES	CCC(C)(C)C1CCCCC1OC(=O)C
Molecular Formula	C13H24O2
Wikipedia	conifer acetate

From Pubchem

Property Name	Property Value
Molecular Weight	212.333
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	221.0
CACTVS Substructure Key Fingerprint	A A A D c e B w M 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 x S 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 A A A A A A A A I A A A A C A A A E A A A A A A G A w O A P g A A A A A A A A A A A A A A A A B A A A A A A A A A A A A = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	212.178
Exact Mass	212.178
XLogP3	None
XLogP3-AA	4.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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+	0.9742
Human Intestinal Absorption	HIA+	0.9972
Caco-2 Permeability	Caco2+	0.7982
P-glycoprotein Substrate	Non-substrate	0.5651
P-glycoprotein Inhibitor	Non-inhibitor	0.5949
P-glycoprotein Inhibitor	Non-inhibitor	0.6582
Renal Organic Cation Transporter	Non-inhibitor	0.8568
Distribution
Subcellular localization	Mitochondria	0.7945
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8451
CYP450 2D6 Substrate	Non-substrate	0.8867
CYP450 3A4 Substrate	Substrate	0.6367
CYP450 1A2 Inhibitor	Non-inhibitor	0.8546
CYP450 2C9 Inhibitor	Non-inhibitor	0.8428
CYP450 2D6 Inhibitor	Non-inhibitor	0.8698
CYP450 2C19 Inhibitor	Non-inhibitor	0.7823
CYP450 3A4 Inhibitor	Non-inhibitor	0.8753
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9152
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9232
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8153
AMES Toxicity	Non AMES toxic	0.8846
Carcinogens	Non-carcinogens	0.6869
Fish Toxicity	High FHMT	0.9365
Tetrahymena Pyriformis Toxicity	High TPT	0.9927
Honey Bee Toxicity	High HBT	0.8385
Biodegradation	Not ready biodegradable	0.8750
Acute Oral Toxicity	III	0.8741
Carcinogenicity (Three-class)	Non-required	0.5743

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.0057	LogS
Caco-2 Permeability	1.4110	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8725	LD50, mol/kg
Fish Toxicity	0.7158	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.5144	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Carboxylic acid derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Carboxylic acid esters
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).