FATTY ACIDS(C18), UNSATURATED, DIMERS

Mainterm	FATTY ACIDS(C18), UNSATURATED, DIMERS
CAS Reg.No.(or other ID)	61788-89-4
Regnum	178.3910

From www.fda.gov

2D Structure
CID	22833342
IUPAC Name	9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acid
InChI	InChI=1S/C36H68O4/c1-3-5-7-9-11-16-22-28-34(30-24-18-14-20-26-32-36(39)40)33(27-21-15-10-8-6-4-2)29-23-17-12-13-19-25-31-35(37)38/h11,16,33-34H,3-10,12-15,17-32H2,1-2H3,(H,37,38)(H,39,40)/b16-11-
InChI Key	AMOKUAKXKXBFIW-WJDWOHSUSA-N
Canonical SMILES	CCCCCCCCC(CCCCCCCCC(=O)O)C(CCCCCCCC(=O)O)CCC=CCCCCC
Molecular Formula	C36H68O4

From Pubchem

Property Name	Property Value
Molecular Weight	564.936
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	32
Complexity	585.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 O 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 C A A A D Q C A g A A C C A A A A g 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 A Q A A E g A A I A A O I y O C O 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	74.6
Monoisotopic Mass	564.512
Exact Mass	564.512
XLogP3	None
XLogP3-AA	14.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	40
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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+	0.8599
Human Intestinal Absorption	HIA+	0.9304
Caco-2 Permeability	Caco2+	0.6497
P-glycoprotein Substrate	Substrate	0.5466
P-glycoprotein Inhibitor	Non-inhibitor	0.9659
P-glycoprotein Inhibitor	Non-inhibitor	0.8249
Renal Organic Cation Transporter	Non-inhibitor	0.9511
Distribution
Subcellular localization	Mitochondria	0.7704
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8280
CYP450 2D6 Substrate	Non-substrate	0.8990
CYP450 3A4 Substrate	Non-substrate	0.6150
CYP450 1A2 Inhibitor	Non-inhibitor	0.5166
CYP450 2C9 Inhibitor	Non-inhibitor	0.9247
CYP450 2D6 Inhibitor	Non-inhibitor	0.9440
CYP450 2C19 Inhibitor	Non-inhibitor	0.9571
CYP450 3A4 Inhibitor	Non-inhibitor	0.8216
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9663
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9562
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9142
AMES Toxicity	Non AMES toxic	0.9750
Carcinogens	Non-carcinogens	0.7689
Fish Toxicity	High FHMT	0.9898
Tetrahymena Pyriformis Toxicity	High TPT	0.9998
Honey Bee Toxicity	High HBT	0.6325
Biodegradation	Ready biodegradable	0.6909
Acute Oral Toxicity	III	0.5602
Carcinogenicity (Three-class)	Non-required	0.7744

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.0154	LogS
Caco-2 Permeability	0.6087	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0026	LD50, mol/kg
Fish Toxicity	1.3376	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0456	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Long-chain fatty acids
Alternative Parents	Carbonyl compounds Hydrocarbon derivatives Branched fatty acids Unsaturated fatty acids Organic oxides Dicarboxylic acids and derivatives Carboxylic acids
Molecular Framework	Aliphatic acyclic compounds
Substituents	Long-chain fatty acid - Branched fatty acid - Unsaturated fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid - 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 long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.