4-METHYLPENTYL ISOVALERATE

From www.fda.gov

2D Structure
CID	71587815
IUPAC Name	4-methylpentyl 3-methylbutanoate
InChI	InChI=1S/C11H22O2/c1-9(2)6-5-7-13-11(12)8-10(3)4/h9-10H,5-8H2,1-4H3
InChI Key	UBSHDOVFGRHFJF-UHFFFAOYSA-N
Canonical SMILES	CC(C)CCCOC(=O)CC(C)C
Molecular Formula	C11H22O2
Wikipedia	4-methylpentyl isovalerate

From Pubchem

Property Name	Property Value
Molecular Weight	186.295
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Complexity	139.0
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 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 C A A A A 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 = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	186.162
Exact Mass	186.162
XLogP3	None
XLogP3-AA	3.4
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+	0.9820
Human Intestinal Absorption	HIA+	0.9883
Caco-2 Permeability	Caco2+	0.7281
P-glycoprotein Substrate	Non-substrate	0.7181
P-glycoprotein Inhibitor	Non-inhibitor	0.9062
P-glycoprotein Inhibitor	Non-inhibitor	0.7744
Renal Organic Cation Transporter	Non-inhibitor	0.8619
Distribution
Subcellular localization	Mitochondria	0.7214
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8428
CYP450 2D6 Substrate	Non-substrate	0.8841
CYP450 3A4 Substrate	Non-substrate	0.5527
CYP450 1A2 Inhibitor	Non-inhibitor	0.7580
CYP450 2C9 Inhibitor	Non-inhibitor	0.9159
CYP450 2D6 Inhibitor	Non-inhibitor	0.9541
CYP450 2C19 Inhibitor	Non-inhibitor	0.9390
CYP450 3A4 Inhibitor	Non-inhibitor	0.9718
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9233
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9363
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8746
AMES Toxicity	Non AMES toxic	0.9287
Carcinogens	Carcinogens	0.5877
Fish Toxicity	High FHMT	0.9206
Tetrahymena Pyriformis Toxicity	High TPT	0.9873
Honey Bee Toxicity	High HBT	0.7756
Biodegradation	Ready biodegradable	0.8279
Acute Oral Toxicity	III	0.8634
Carcinogenicity (Three-class)	Non-required	0.6208

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.4703	LogS
Caco-2 Permeability	1.2652	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5713	LD50, mol/kg
Fish Toxicity	0.6870	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7552	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.