LAUROLACTAM

From www.fda.gov

2D Structure
CID	13690
IUPAC Name	azacyclotridecan-2-one
InChI	InChI=1S/C12H23NO/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-12/h1-11H2,(H,13,14)
InChI Key	JHWNWJKBPDFINM-UHFFFAOYSA-N
Canonical SMILES	C1CCCCCC(=O)NCCCCC1
Molecular Formula	C12H23NO
Wikipedia	laurolactam

From Pubchem

Property Name	Property Value
Molecular Weight	197.322
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Complexity	156.0
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 C A D B g A Q A 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	197.178
Exact Mass	197.178
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9990
Human Intestinal Absorption	HIA+	0.9973
Caco-2 Permeability	Caco2+	0.6093
P-glycoprotein Substrate	Non-substrate	0.6330
P-glycoprotein Inhibitor	Non-inhibitor	0.9165
P-glycoprotein Inhibitor	Non-inhibitor	0.9760
Renal Organic Cation Transporter	Non-inhibitor	0.6975
Distribution
Subcellular localization	Lysosome	0.5076
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8680
CYP450 2D6 Substrate	Non-substrate	0.7025
CYP450 3A4 Substrate	Non-substrate	0.5510
CYP450 1A2 Inhibitor	Non-inhibitor	0.8100
CYP450 2C9 Inhibitor	Non-inhibitor	0.9359
CYP450 2D6 Inhibitor	Non-inhibitor	0.9193
CYP450 2C19 Inhibitor	Non-inhibitor	0.9185
CYP450 3A4 Inhibitor	Non-inhibitor	0.9907
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9480
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9518
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9172
AMES Toxicity	Non AMES toxic	0.9025
Carcinogens	Non-carcinogens	0.9534
Fish Toxicity	Low FHMT	0.9743
Tetrahymena Pyriformis Toxicity	Low TPT	0.9350
Honey Bee Toxicity	Low HBT	0.6228
Biodegradation	Not ready biodegradable	0.7331
Acute Oral Toxicity	III	0.7079
Carcinogenicity (Three-class)	Non-required	0.6872

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.4337	LogS
Caco-2 Permeability	1.3968	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0521	LD50, mol/kg
Fish Toxicity	2.8756	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4826	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Macrolactams
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Macrolactams
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Lactams Organic oxides Azacyclic compounds Carbonyl compounds Organonitrogen compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Macrolactam - Carboxamide group - Lactam - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.