ISOBUTYL OLEATE

From www.fda.gov

2D Structure
CID	6436361
IUPAC Name	2-methylpropyl (Z)-octadec-9-enoate
InChI	InChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h11-12,21H,4-10,13-20H2,1-3H3/b12-11-
InChI Key	GXJLQJFVFMCVHG-QXMHVHEDSA-N
Canonical SMILES	CCCCCCCCC=CCCCCCCCC(=O)OCC(C)C
Molecular Formula	C22H42O2

From Pubchem

Property Name	Property Value
Molecular Weight	338.576
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	18
Complexity	294.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 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 C I A C D S C A A A A A A g A A A I C A E A A A g A A B I A A Q A C A A A E g A A I A A O I y K C 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	338.318
Exact Mass	338.318
XLogP3	None
XLogP3-AA	8.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	24
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9778
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.7431
P-glycoprotein Substrate	Non-substrate	0.6491
P-glycoprotein Inhibitor	Non-inhibitor	0.8298
P-glycoprotein Inhibitor	Non-inhibitor	0.7042
Renal Organic Cation Transporter	Non-inhibitor	0.8892
Distribution
Subcellular localization	Mitochondria	0.4194
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8441
CYP450 2D6 Substrate	Non-substrate	0.8867
CYP450 3A4 Substrate	Non-substrate	0.5371
CYP450 1A2 Inhibitor	Non-inhibitor	0.5617
CYP450 2C9 Inhibitor	Non-inhibitor	0.9177
CYP450 2D6 Inhibitor	Non-inhibitor	0.9371
CYP450 2C19 Inhibitor	Non-inhibitor	0.9101
CYP450 3A4 Inhibitor	Non-inhibitor	0.9479
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7811
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9308
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8704
AMES Toxicity	Non AMES toxic	0.9215
Carcinogens	Carcinogens	0.6232
Fish Toxicity	High FHMT	0.9774
Tetrahymena Pyriformis Toxicity	High TPT	0.9996
Honey Bee Toxicity	High HBT	0.8139
Biodegradation	Ready biodegradable	0.8236
Acute Oral Toxicity	III	0.8843
Carcinogenicity (Three-class)	Non-required	0.5960

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.7770	LogS
Caco-2 Permeability	1.2249	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7435	LD50, mol/kg
Fish Toxicity	0.3919	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0368	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.