(2E,6E,8E)-N-(2-METHYLPROPYL)-2,6,8-DECATRIENAMIDE

Mainterm	(2E,6E,8E)-N-(2-METHYLPROPYL)-2,6,8-DECATRIENAMIDE
Doc Type	EAF
CAS Reg.No.(or other ID)	76361-77-8
Regnum

From www.fda.gov

2D Structure
CID	11506817
IUPAC Name	(2E,6E,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide
InChI	InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,15,16)/b5-4+,7-6+,11-10+
InChI Key	BXOCHUWSGYYSFW-RXTMUMTRSA-N
Canonical SMILES	CC=CC=CCCC=CC(=O)NCC(C)C
Molecular Formula	C14H23NO
Wikipedia	affinin

From Pubchem

Property Name	Property Value
Molecular Weight	221.344
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	7
Complexity	262.0
CACTVS Substructure Key Fingerprint	A A A D c e B y I 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 H g A Q A A A A D Q D B g A Q C A A L A A A C I A C F S E A C A A A A g A A A I C I A I A E g I A A A A A Q A E A A A A l g C I g Y I 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 = =
Topological Polar Surface Area	29.1
Monoisotopic Mass	221.178
Exact Mass	221.178
XLogP3	None
XLogP3-AA	3.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9974
Human Intestinal Absorption	HIA+	0.9941
Caco-2 Permeability	Caco2+	0.7650
P-glycoprotein Substrate	Non-substrate	0.7675
P-glycoprotein Inhibitor	Non-inhibitor	0.7561
P-glycoprotein Inhibitor	Non-inhibitor	0.6903
Renal Organic Cation Transporter	Non-inhibitor	0.8669
Distribution
Subcellular localization	Mitochondria	0.4048
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7420
CYP450 2D6 Substrate	Non-substrate	0.7245
CYP450 3A4 Substrate	Non-substrate	0.5000
CYP450 1A2 Inhibitor	Non-inhibitor	0.7161
CYP450 2C9 Inhibitor	Non-inhibitor	0.8402
CYP450 2D6 Inhibitor	Non-inhibitor	0.9582
CYP450 2C19 Inhibitor	Non-inhibitor	0.8362
CYP450 3A4 Inhibitor	Non-inhibitor	0.9618
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7809
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9703
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9404
AMES Toxicity	Non AMES toxic	0.7615
Carcinogens	Non-carcinogens	0.5742
Fish Toxicity	Low FHMT	0.6503
Tetrahymena Pyriformis Toxicity	High TPT	0.7338
Honey Bee Toxicity	High HBT	0.5405
Biodegradation	Ready biodegradable	0.5072
Acute Oral Toxicity	III	0.7261
Carcinogenicity (Three-class)	Non-required	0.5272

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.8237	LogS
Caco-2 Permeability	1.7012	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1723	LD50, mol/kg
Fish Toxicity	1.6790	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0641	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty amides
Intermediate Tree Nodes	Not available
Direct Parent	N-acyl amines
Alternative Parents	Organopnictogen compounds Secondary carboxylic acid amides Hydrocarbon derivatives Organic oxides Carbonyl compounds Organonitrogen compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	N-acyl-amine - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.