ERUCAMIDE

From www.fda.gov

2D Structure
CID	5365371
IUPAC Name	(Z)-docos-13-enamide
InChI	InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9-
InChI Key	UAUDZVJPLUQNMU-KTKRTIGZSA-N
Canonical SMILES	CCCCCCCCC=CCCCCCCCCCCCC(=O)N
Molecular Formula	C22H43NO
Wikipedia	erucamide

From Pubchem

Property Name	Property Value
Molecular Weight	337.592
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	19
Complexity	286.0
CACTVS Substructure Key Fingerprint	A A A D c f B 6 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 C A C B g A A C A A B A A A C I A C F S E A A A A A A g A A A I C A E A A A g A A B I A g Q A A A A A A k A A I A A M Y i I 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	43.1
Monoisotopic Mass	337.334
Exact Mass	337.334
XLogP3	None
XLogP3-AA	8.8
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+	0.9972
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6255
P-glycoprotein Substrate	Non-substrate	0.6264
P-glycoprotein Inhibitor	Non-inhibitor	0.7291
P-glycoprotein Inhibitor	Non-inhibitor	0.9452
Renal Organic Cation Transporter	Non-inhibitor	0.8756
Distribution
Subcellular localization	Lysosome	0.4638
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8241
CYP450 2D6 Substrate	Non-substrate	0.7486
CYP450 3A4 Substrate	Non-substrate	0.6255
CYP450 1A2 Inhibitor	Inhibitor	0.9107
CYP450 2C9 Inhibitor	Non-inhibitor	0.9071
CYP450 2D6 Inhibitor	Non-inhibitor	0.9231
CYP450 2C19 Inhibitor	Non-inhibitor	0.8650
CYP450 3A4 Inhibitor	Non-inhibitor	0.9101
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7462
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9685
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8939
AMES Toxicity	Non AMES toxic	0.9131
Carcinogens	Non-carcinogens	0.7076
Fish Toxicity	High FHMT	0.6884
Tetrahymena Pyriformis Toxicity	High TPT	0.9785
Honey Bee Toxicity	Low HBT	0.6230
Biodegradation	Not ready biodegradable	0.6251
Acute Oral Toxicity	III	0.6537
Carcinogenicity (Three-class)	Non-required	0.6608

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1626	LogS
Caco-2 Permeability	0.9977	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0712	LD50, mol/kg
Fish Toxicity	1.0950	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2431	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	Fatty amides
Alternative Parents	Organopnictogen compounds Primary carboxylic acid amides Hydrocarbon derivatives Organic oxides Carbonyl compounds Organonitrogen compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty amide - Primary 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 fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.