9,10-EPOXYSTEARIC ACID

From www.fda.gov

2D Structure
CID	15868
IUPAC Name	8-(3-octyloxiran-2-yl)octanoic acid
InChI	InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)
InChI Key	IMYZYCNQZDBZBQ-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCC1C(O1)CCCCCCCC(=O)O
Molecular Formula	C18H34O3

From Pubchem

Property Name	Property Value
Molecular Weight	298.467
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	15
Complexity	265.0
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 E 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 G g A A C A A A C B S g g A I C C A A A B g 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 Q A A E A A A A A A G 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	49.8
Monoisotopic Mass	298.251
Exact Mass	298.251
XLogP3	None
XLogP3-AA	6.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	21
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+	0.9140
Human Intestinal Absorption	HIA+	0.9871
Caco-2 Permeability	Caco2+	0.6531
P-glycoprotein Substrate	Substrate	0.5157
P-glycoprotein Inhibitor	Non-inhibitor	0.9041
P-glycoprotein Inhibitor	Non-inhibitor	0.8785
Renal Organic Cation Transporter	Non-inhibitor	0.9137
Distribution
Subcellular localization	Mitochondria	0.6491
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7845
CYP450 2D6 Substrate	Non-substrate	0.8615
CYP450 3A4 Substrate	Non-substrate	0.6303
CYP450 1A2 Inhibitor	Non-inhibitor	0.6813
CYP450 2C9 Inhibitor	Non-inhibitor	0.7874
CYP450 2D6 Inhibitor	Non-inhibitor	0.9393
CYP450 2C19 Inhibitor	Non-inhibitor	0.7897
CYP450 3A4 Inhibitor	Non-inhibitor	0.7466
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9549
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9363
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8907
AMES Toxicity	Non AMES toxic	0.9350
Carcinogens	Non-carcinogens	0.8465
Fish Toxicity	High FHMT	0.6659
Tetrahymena Pyriformis Toxicity	High TPT	0.9980
Honey Bee Toxicity	High HBT	0.6531
Biodegradation	Ready biodegradable	0.7755
Acute Oral Toxicity	III	0.4918
Carcinogenicity (Three-class)	Non-required	0.6703

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.3837	LogS
Caco-2 Permeability	1.2812	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7143	LD50, mol/kg
Fish Toxicity	1.7804	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7090	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Lineolic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Lineolic acids and derivatives
Alternative Parents	Epoxy fatty acids Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Oxacyclic compounds Medium-chain fatty acids Carboxylic acids Epoxides Dialkyl ethers
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Octadecanoid - Medium-chain fatty acid - Epoxy fatty acid - Heterocyclic fatty acid - Fatty acid - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Oxirane - Ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organic oxygen compound - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.