PRENYL CAPROATE

From www.fda.gov

2D Structure
CID	173534
IUPAC Name	3-methylbut-2-enyl hexanoate
InChI	InChI=1S/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h8H,4-7,9H2,1-3H3
InChI Key	MUVXQQVJNUBWPF-UHFFFAOYSA-N
Canonical SMILES	CCCCCC(=O)OCC=C(C)C
Molecular Formula	C11H20O2
Wikipedia	prenyl caproate

From Pubchem

Property Name	Property Value
Molecular Weight	184.279
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Complexity	167.0
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 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 A 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 A A A A A C A E A A A A A B B I A I Q A C E A A E A A A A I A G I S 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 A A A A = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	184.146
Exact Mass	184.146
XLogP3	None
XLogP3-AA	3.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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+	0.9371
Human Intestinal Absorption	HIA+	0.9969
Caco-2 Permeability	Caco2+	0.6980
P-glycoprotein Substrate	Non-substrate	0.5776
P-glycoprotein Inhibitor	Non-inhibitor	0.7317
P-glycoprotein Inhibitor	Non-inhibitor	0.7205
Renal Organic Cation Transporter	Non-inhibitor	0.8692
Distribution
Subcellular localization	Mitochondria	0.5488
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8819
CYP450 2D6 Substrate	Non-substrate	0.8814
CYP450 3A4 Substrate	Substrate	0.5298
CYP450 1A2 Inhibitor	Non-inhibitor	0.6823
CYP450 2C9 Inhibitor	Non-inhibitor	0.9105
CYP450 2D6 Inhibitor	Non-inhibitor	0.9284
CYP450 2C19 Inhibitor	Non-inhibitor	0.8736
CYP450 3A4 Inhibitor	Non-inhibitor	0.9267
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6530
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8931
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8462
AMES Toxicity	Non AMES toxic	0.9281
Carcinogens	Carcinogens	0.5692
Fish Toxicity	High FHMT	0.9567
Tetrahymena Pyriformis Toxicity	High TPT	0.9993
Honey Bee Toxicity	High HBT	0.8519
Biodegradation	Ready biodegradable	0.9698
Acute Oral Toxicity	IV	0.4928
Carcinogenicity (Three-class)	Non-required	0.5336

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.8244	LogS
Caco-2 Permeability	1.1862	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4292	LD50, mol/kg
Fish Toxicity	0.5565	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0919	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Fatty acid esters
Alternative Parents	Monocarboxylic acids and derivatives Carboxylic acid esters Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.