OCTADECYLAMMONIUM CHLORIDE

Mainterm	OCTADECYLAMMONIUM CHLORIDE
CAS Reg.No.(or other ID)	1838-08-0
Regnum	175.105

From www.fda.gov

2D Structure
CID	519552
IUPAC Name	octadecan-1-amine;hydrochloride
InChI	InChI=1S/C18H39N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h2-19H2,1H3;1H
InChI Key	RNYJXPUAFDFIQJ-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCCN.Cl
Molecular Formula	C18H40ClN
Wikipedia	stearamine hydrochloride

From Pubchem

Property Name	Property Value
Molecular Weight	305.975
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	16
Complexity	145.0
CACTVS Substructure Key Fingerprint	A A A D c f B 6 A A A E 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 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 A A A A A I A g A A A A A A A E A A 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	26.0
Monoisotopic Mass	305.285
Exact Mass	305.285
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9349
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6798
P-glycoprotein Substrate	Non-substrate	0.5139
P-glycoprotein Inhibitor	Non-inhibitor	0.9003
P-glycoprotein Inhibitor	Non-inhibitor	0.6880
Renal Organic Cation Transporter	Non-inhibitor	0.7078
Distribution
Subcellular localization	Lysosome	0.9385
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8509
CYP450 2D6 Substrate	Substrate	0.5154
CYP450 3A4 Substrate	Non-substrate	0.7032
CYP450 1A2 Inhibitor	Inhibitor	0.5260
CYP450 2C9 Inhibitor	Non-inhibitor	0.8820
CYP450 2D6 Inhibitor	Non-inhibitor	0.7039
CYP450 2C19 Inhibitor	Non-inhibitor	0.8130
CYP450 3A4 Inhibitor	Non-inhibitor	0.8334
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7876
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8500
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.5991
AMES Toxicity	Non AMES toxic	0.6469
Carcinogens	Carcinogens	0.6653
Fish Toxicity	High FHMT	0.8071
Tetrahymena Pyriformis Toxicity	High TPT	0.9952
Honey Bee Toxicity	Low HBT	0.5800
Biodegradation	Not ready biodegradable	0.5828
Acute Oral Toxicity	III	0.8349
Carcinogenicity (Three-class)	Non-required	0.7063

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.9100	LogS
Caco-2 Permeability	0.9275	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4111	LD50, mol/kg
Fish Toxicity	0.8174	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4667	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Amines
Intermediate Tree Nodes	Primary amines
Direct Parent	Monoalkylamines
Alternative Parents	Organic chloride salts Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Primary aliphatic amine - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.