N,N-BIS(HYDROXYETHYL)OCTADECYLAMINE

Mainterm	N,N-BIS(HYDROXYETHYL)OCTADECYLAMINE
CAS Reg.No.(or other ID)	10213-78-2
Regnum	178.3130

From www.fda.gov

2D Structure
CID	61494
IUPAC Name	2-[2-hydroxyethyl(octadecyl)amino]ethanol
InChI	InChI=1S/C22H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25/h24-25H,2-22H2,1H3
InChI Key	NDLNTMNRNCENRZ-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCCN(CCO)CCO
Molecular Formula	C22H47NO2
Wikipedia	N,N-bis(hydroxyethyl)octadecylamine

From Pubchem

Property Name	Property Value
Molecular Weight	357.623
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	21
Complexity	230.0
CACTVS Substructure Key Fingerprint	A A A D c f B 6 M 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 A C A A A C A D h g A Y C A A M A A g 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 E A I A g A A E 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	43.7
Monoisotopic Mass	357.361
Exact Mass	357.361
XLogP3	None
XLogP3-AA	7.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	25
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+	0.6684
Human Intestinal Absorption	HIA+	0.9775
Caco-2 Permeability	Caco2+	0.6774
P-glycoprotein Substrate	Substrate	0.6044
P-glycoprotein Inhibitor	Non-inhibitor	0.8761
P-glycoprotein Inhibitor	Non-inhibitor	0.8041
Renal Organic Cation Transporter	Non-inhibitor	0.7429
Distribution
Subcellular localization	Lysosome	0.8859
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7997
CYP450 2D6 Substrate	Non-substrate	0.6850
CYP450 3A4 Substrate	Non-substrate	0.7090
CYP450 1A2 Inhibitor	Non-inhibitor	0.7632
CYP450 2C9 Inhibitor	Non-inhibitor	0.9002
CYP450 2D6 Inhibitor	Non-inhibitor	0.7830
CYP450 2C19 Inhibitor	Non-inhibitor	0.9225
CYP450 3A4 Inhibitor	Non-inhibitor	0.9026
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9400
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.5359
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6974
AMES Toxicity	Non AMES toxic	0.9412
Carcinogens	Non-carcinogens	0.5477
Fish Toxicity	Low FHMT	0.7568
Tetrahymena Pyriformis Toxicity	Low TPT	0.8918
Honey Bee Toxicity	Low HBT	0.6503
Biodegradation	Not ready biodegradable	0.6383
Acute Oral Toxicity	III	0.8822
Carcinogenicity (Three-class)	Non-required	0.6236

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.6612	LogS
Caco-2 Permeability	0.9549	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5845	LD50, mol/kg
Fish Toxicity	3.0178	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-1.1443	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Amines
Intermediate Tree Nodes	Alkanolamines
Direct Parent	1,2-aminoalcohols
Alternative Parents	Organopnictogen compounds Trialkylamines Primary alcohols Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Tertiary aliphatic amine - Tertiary amine - 1,2-aminoalcohol - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.