BEHENAMIDE

From www.fda.gov

2D Structure
CID	76468
IUPAC Name	docosanamide
InChI	InChI=1S/C22H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H2,23,24)
InChI Key	ORAWFNKFUWGRJG-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)N
Molecular Formula	C22H45NO
Wikipedia	behenamide

From Pubchem

Property Name	Property Value
Molecular Weight	339.608
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	20
Complexity	252.0
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 A I A A E Q E A A A A A A A A A A A A A E A A A A A A B I A g A A A A A A A E A A 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	43.1
Monoisotopic Mass	339.35
Exact Mass	339.35
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	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9971
Human Intestinal Absorption	HIA+	0.9954
Caco-2 Permeability	Caco2+	0.6033
P-glycoprotein Substrate	Non-substrate	0.6568
P-glycoprotein Inhibitor	Non-inhibitor	0.7917
P-glycoprotein Inhibitor	Non-inhibitor	0.9680
Renal Organic Cation Transporter	Non-inhibitor	0.8744
Distribution
Subcellular localization	Lysosome	0.5945
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8440
CYP450 2D6 Substrate	Non-substrate	0.7363
CYP450 3A4 Substrate	Non-substrate	0.6484
CYP450 1A2 Inhibitor	Inhibitor	0.7360
CYP450 2C9 Inhibitor	Non-inhibitor	0.9271
CYP450 2D6 Inhibitor	Non-inhibitor	0.9281
CYP450 2C19 Inhibitor	Non-inhibitor	0.8907
CYP450 3A4 Inhibitor	Non-inhibitor	0.9566
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8340
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9758
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8638
AMES Toxicity	Non AMES toxic	0.9545
Carcinogens	Non-carcinogens	0.7024
Fish Toxicity	Low FHMT	0.5947
Tetrahymena Pyriformis Toxicity	High TPT	0.8653
Honey Bee Toxicity	Low HBT	0.6669
Biodegradation	Ready biodegradable	0.5722
Acute Oral Toxicity	III	0.7804
Carcinogenicity (Three-class)	Non-required	0.6991

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.9029	LogS
Caco-2 Permeability	0.9867	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2480	LD50, mol/kg
Fish Toxicity	1.3356	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0334	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.