N-STEARYLTRIMETHYLENEDIAMINE

Mainterm	N-STEARYLTRIMETHYLENEDIAMINE
CAS Reg.No.(or other ID)	4253-76-3
Regnum	175.300

From www.fda.gov

2D Structure
CID	77931
IUPAC Name	N'-octadecylpropane-1,3-diamine
InChI	InChI=1S/C21H46N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h23H,2-22H2,1H3
InChI Key	DXYUWQFEDOQSQY-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCCNCCCN
Molecular Formula	C21H46N2
Wikipedia	N-stearyltrimethylenediamine

From Pubchem

Property Name	Property Value
Molecular Weight	326.613
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	20
Complexity	194.0
CACTVS Substructure Key Fingerprint	A A A D c f B 7 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 A H A A Q A A A A C A D B A A Q C A A L A A A A A A A A A A A A A A A A A A A A A A I A I A A A A A A I A w A A E A A A A E 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	38.0
Monoisotopic Mass	326.366
Exact Mass	326.366
XLogP3	None
XLogP3-AA	8.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	23
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+	0.7217
Human Intestinal Absorption	HIA+	0.9857
Caco-2 Permeability	Caco2+	0.6664
P-glycoprotein Substrate	Substrate	0.6964
P-glycoprotein Inhibitor	Non-inhibitor	0.8483
P-glycoprotein Inhibitor	Non-inhibitor	0.6365
Renal Organic Cation Transporter	Non-inhibitor	0.6810
Distribution
Subcellular localization	Lysosome	0.9657
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8643
CYP450 2D6 Substrate	Non-substrate	0.5391
CYP450 3A4 Substrate	Non-substrate	0.7907
CYP450 1A2 Inhibitor	Inhibitor	0.7248
CYP450 2C9 Inhibitor	Non-inhibitor	0.9144
CYP450 2D6 Inhibitor	Non-inhibitor	0.8874
CYP450 2C19 Inhibitor	Non-inhibitor	0.9026
CYP450 3A4 Inhibitor	Non-inhibitor	0.9632
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9442
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8364
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6385
AMES Toxicity	Non AMES toxic	0.9483
Carcinogens	Carcinogens	0.5210
Fish Toxicity	High FHMT	0.5871
Tetrahymena Pyriformis Toxicity	High TPT	0.8936
Honey Bee Toxicity	Low HBT	0.6448
Biodegradation	Ready biodegradable	0.6219
Acute Oral Toxicity	III	0.8834
Carcinogenicity (Three-class)	Non-required	0.6553

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.0806	LogS
Caco-2 Permeability	0.6318	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2749	LD50, mol/kg
Fish Toxicity	1.2530	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1177	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Amines
Intermediate Tree Nodes	Secondary amines
Direct Parent	Dialkylamines
Alternative Parents	Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Secondary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Primary aliphatic amine - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.