CAMPHOLENE ACETATE

From www.fda.gov

2D Structure
CID	61270
IUPAC Name	2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl acetate
InChI	InChI=1S/C12H20O2/c1-9-5-6-11(12(9,3)4)7-8-14-10(2)13/h5,11H,6-8H2,1-4H3
InChI Key	HBRWKAJTMKFEQR-UHFFFAOYSA-N
Canonical SMILES	CC1=CCC(C1(C)C)CCOC(=O)C
Molecular Formula	C12H20O2
Wikipedia	campholene acetate

From Pubchem

Property Name	Property Value
Molecular Weight	196.29
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	251.0
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 Q A A A A A A 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 w C g g A I C C A A A B A C I A i D S C A A A A A A g A A A A C A A A A A g A A A I A A Q A C A A A E g A A I A A O A Q A A P g 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 A A A = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	196.146
Exact Mass	196.146
XLogP3	None
XLogP3-AA	2.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9777
Human Intestinal Absorption	HIA+	0.9892
Caco-2 Permeability	Caco2+	0.6517
P-glycoprotein Substrate	Non-substrate	0.5711
P-glycoprotein Inhibitor	Non-inhibitor	0.6833
P-glycoprotein Inhibitor	Non-inhibitor	0.8387
Renal Organic Cation Transporter	Non-inhibitor	0.8079
Distribution
Subcellular localization	Mitochondria	0.7086
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8687
CYP450 2D6 Substrate	Non-substrate	0.8943
CYP450 3A4 Substrate	Substrate	0.6446
CYP450 1A2 Inhibitor	Non-inhibitor	0.7658
CYP450 2C9 Inhibitor	Non-inhibitor	0.9074
CYP450 2D6 Inhibitor	Non-inhibitor	0.9206
CYP450 2C19 Inhibitor	Non-inhibitor	0.8004
CYP450 3A4 Inhibitor	Non-inhibitor	0.9339
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6540
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9455
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8871
AMES Toxicity	Non AMES toxic	0.8578
Carcinogens	Non-carcinogens	0.6572
Fish Toxicity	High FHMT	0.8122
Tetrahymena Pyriformis Toxicity	High TPT	0.9963
Honey Bee Toxicity	High HBT	0.8662
Biodegradation	Ready biodegradable	0.5000
Acute Oral Toxicity	III	0.8318
Carcinogenicity (Three-class)	Warning	0.4756

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5036	LogS
Caco-2 Permeability	1.3819	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8984	LD50, mol/kg
Fish Toxicity	0.4699	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7317	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids
Subclass	Monoterpenoids
Intermediate Tree Nodes	Not available
Direct Parent	Monocyclic monoterpenoids
Alternative Parents	Carboxylic acid esters Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Monocyclic monoterpenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - 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 monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.