OXIDIZED BIS(HYDROGENATED TALLOW ALKYL)AMINES

Mainterm	OXIDIZED BIS(HYDROGENATED TALLOW ALKYL)AMINES
CAS Reg.No.(or other ID)	143925-92-2
Regnum	178.2010

From www.fda.gov

2D Structure
CID	3507778
IUPAC Name	N,N-dioctadecylhydroxylamine
InChI	InChI=1S/C36H75NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-36H2,1-2H3
InChI Key	ITUWQZXQRZLLCR-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)O
Molecular Formula	C36H75NO

From Pubchem

Property Name	Property Value
Molecular Weight	538.002
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	34
Complexity	363.0
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 A A E C A A A C A D B A A Q C A A I Q A A A A A A A A A A A A A A A A A A A g A A A I A A A A A A I A g A A E A A A A A A C A 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	23.5
Monoisotopic Mass	537.585
Exact Mass	537.585
XLogP3	None
XLogP3-AA	17.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	38
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+	0.9616
Human Intestinal Absorption	HIA+	0.9733
Caco-2 Permeability	Caco2+	0.5384
P-glycoprotein Substrate	Substrate	0.5312
P-glycoprotein Inhibitor	Non-inhibitor	0.8072
P-glycoprotein Inhibitor	Non-inhibitor	0.9681
Renal Organic Cation Transporter	Non-inhibitor	0.7636
Distribution
Subcellular localization	Lysosome	0.7577
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8348
CYP450 2D6 Substrate	Non-substrate	0.6991
CYP450 3A4 Substrate	Non-substrate	0.5963
CYP450 1A2 Inhibitor	Non-inhibitor	0.6984
CYP450 2C9 Inhibitor	Non-inhibitor	0.8249
CYP450 2D6 Inhibitor	Non-inhibitor	0.8078
CYP450 2C19 Inhibitor	Non-inhibitor	0.8035
CYP450 3A4 Inhibitor	Non-inhibitor	0.6782
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9542
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Strong inhibitor	0.5194
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.5677
AMES Toxicity	Non AMES toxic	0.6791
Carcinogens	Carcinogens	0.7011
Fish Toxicity	High FHMT	0.6837
Tetrahymena Pyriformis Toxicity	High TPT	0.9216
Honey Bee Toxicity	Low HBT	0.5650
Biodegradation	Not ready biodegradable	0.8517
Acute Oral Toxicity	III	0.7004
Carcinogenicity (Three-class)	Non-required	0.4848

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.9555	LogS
Caco-2 Permeability	0.7636	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1949	LD50, mol/kg
Fish Toxicity	1.4252	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1128	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	N-organohydroxylamines
Intermediate Tree Nodes	Not available
Direct Parent	N-organohydroxylamines
Alternative Parents	Organic oxygen compounds Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	N-organohydroxylamine - Organic oxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as n-organohydroxylamines. These are organic compounds comprising the hydroxylamine functional group, with the general structure R1ON(R2)R3 (R1,R3=H, organyl; R2 = organyl).