ARACHIDYL-BEHENYL AMIDE

From www.fda.gov

2D Structure
CID	76963023
IUPAC Name	N-icosyldocosanamide
InChI	InChI=1S/C42H85NO/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42(44)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3,(H,43,44)
InChI Key	KGRCFOJNNSTSIT-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCCCCCCCCCCCCCCCCC
Molecular Formula	C42H85NO
Wikipedia	arachidyl behenylamide

From Pubchem

Property Name	Property Value
Molecular Weight	620.148
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	39
Complexity	518.0
CACTVS Substructure Key Fingerprint	A A A D c f B + 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 D B g A Q C A A L A A A A I A A E Q E A A A A A A A A A A A A I E I A A A A A B I A g A A E A A A A F g C A A A E 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	29.1
Monoisotopic Mass	619.663
Exact Mass	619.663
XLogP3	None
XLogP3-AA	20.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	44
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
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+	0.9977
Human Intestinal Absorption	HIA+	0.9969
Caco-2 Permeability	Caco2+	0.7411
P-glycoprotein Substrate	Non-substrate	0.5881
P-glycoprotein Inhibitor	Non-inhibitor	0.6649
P-glycoprotein Inhibitor	Non-inhibitor	0.9077
Renal Organic Cation Transporter	Non-inhibitor	0.8141
Distribution
Subcellular localization	Lysosome	0.6166
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8423
CYP450 2D6 Substrate	Non-substrate	0.6367
CYP450 3A4 Substrate	Non-substrate	0.5740
CYP450 1A2 Inhibitor	Non-inhibitor	0.6123
CYP450 2C9 Inhibitor	Non-inhibitor	0.8651
CYP450 2D6 Inhibitor	Non-inhibitor	0.8687
CYP450 2C19 Inhibitor	Non-inhibitor	0.8996
CYP450 3A4 Inhibitor	Non-inhibitor	0.9484
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8355
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9617
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7891
AMES Toxicity	Non AMES toxic	0.9470
Carcinogens	Non-carcinogens	0.6540
Fish Toxicity	Low FHMT	0.6490
Tetrahymena Pyriformis Toxicity	High TPT	0.9564
Honey Bee Toxicity	Low HBT	0.6493
Biodegradation	Ready biodegradable	0.6542
Acute Oral Toxicity	III	0.7962
Carcinogenicity (Three-class)	Non-required	0.7395

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.6193	LogS
Caco-2 Permeability	1.2571	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0999	LD50, mol/kg
Fish Toxicity	1.1243	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1004	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	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 - 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.