N-DODECYLMORPHOLINE

From www.fda.gov

2D Structure
CID	73764
IUPAC Name	4-dodecylmorpholine
InChI	InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18-16-14-17/h2-16H2,1H3
InChI Key	ZRIILUSQBDFVNY-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCN1CCOCC1
Molecular Formula	C16H33NO
Wikipedia	N-laurylmorpholine

From Pubchem

Property Name	Property Value
Molecular Weight	255.446
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	11
Complexity	167.0
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 s A A A A A A A A A A A A A A A A H g A A A A A A C A D h g A Y C A A M A B A A A A A A A A A A A A A A A A A A A A A A I A A A C A A I A g A A H A A A A A A C Q A A E Q g 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 = =
Topological Polar Surface Area	12.5
Monoisotopic Mass	255.256
Exact Mass	255.256
XLogP3	None
XLogP3-AA	5.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
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+	0.9816
Human Intestinal Absorption	HIA+	0.9903
Caco-2 Permeability	Caco2+	0.6952
P-glycoprotein Substrate	Substrate	0.6196
P-glycoprotein Inhibitor	Non-inhibitor	0.8337
P-glycoprotein Inhibitor	Non-inhibitor	0.9802
Renal Organic Cation Transporter	Non-inhibitor	0.5172
Distribution
Subcellular localization	Lysosome	0.7212
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8835
CYP450 2D6 Substrate	Substrate	0.5269
CYP450 3A4 Substrate	Non-substrate	0.6638
CYP450 1A2 Inhibitor	Non-inhibitor	0.6042
CYP450 2C9 Inhibitor	Non-inhibitor	0.9232
CYP450 2D6 Inhibitor	Non-inhibitor	0.7633
CYP450 2C19 Inhibitor	Non-inhibitor	0.6798
CYP450 3A4 Inhibitor	Non-inhibitor	0.9691
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9286
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Strong inhibitor	0.7273
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8409
AMES Toxicity	Non AMES toxic	0.6263
Carcinogens	Non-carcinogens	0.8920
Fish Toxicity	Low FHMT	0.8148
Tetrahymena Pyriformis Toxicity	High TPT	0.6879
Honey Bee Toxicity	Low HBT	0.7273
Biodegradation	Not ready biodegradable	0.8078
Acute Oral Toxicity	III	0.6242
Carcinogenicity (Three-class)	Non-required	0.5487

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.4637	LogS
Caco-2 Permeability	1.1739	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2547	LD50, mol/kg
Fish Toxicity	2.5081	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1518	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Oxazinanes
Subclass	Morpholines
Intermediate Tree Nodes	Not available
Direct Parent	Morpholines
Alternative Parents	Organopnictogen compounds Trialkylamines Hydrocarbon derivatives Oxacyclic compounds Azacyclic compounds Dialkyl ethers
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Morpholine - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Azacycle - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.