POLY(DIETHYLENETRIAMINE-CO-LINOLEIC ACID DIMER)

Mainterm	POLY(DIETHYLENETRIAMINE-CO-LINOLEIC ACID DIMER)
CAS Reg.No.(or other ID)	37189-83-6
Regnum	175.105

From www.fda.gov

2D Structure
CID	6435862
IUPAC Name	N'-(2-aminoethyl)ethane-1,2-diamine;(9Z,12Z)-octadeca-9,12-dienoic acid
InChI	InChI=1S/C18H32O2.C4H13N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1-3-7-4-2-6/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);7H,1-6H2/b7-6-,10-9-;
InChI Key	OXZRPPXIORSVDR-NBTZWHCOSA-N
Canonical SMILES	CCCCCC=CCC=CCCCCCCCC(=O)O.C(CNCCN)N
Molecular Formula	C22H45N3O2

From Pubchem

Property Name	Property Value
Molecular Weight	383.621
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	18
Complexity	293.0
CACTVS Substructure Key Fingerprint	A A A D c f B 7 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 Q C A A A C A D B g A Q C C A L A A g C I A C D S C A A A A A A g A A A I C I E I A A g A Q B I A A Q A Q Q A A E k A C I A A O I y K C 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	101.0
Monoisotopic Mass	383.351
Exact Mass	383.351
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	27
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.6122
Human Intestinal Absorption	HIA+	0.9689
Caco-2 Permeability	Caco2-	0.5182
P-glycoprotein Substrate	Substrate	0.8078
P-glycoprotein Inhibitor	Non-inhibitor	0.9340
P-glycoprotein Inhibitor	Non-inhibitor	0.9756
Renal Organic Cation Transporter	Non-inhibitor	0.8681
Distribution
Subcellular localization	Lysosome	0.7307
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8803
CYP450 2D6 Substrate	Non-substrate	0.7244
CYP450 3A4 Substrate	Non-substrate	0.7663
CYP450 1A2 Inhibitor	Non-inhibitor	0.6569
CYP450 2C9 Inhibitor	Non-inhibitor	0.9081
CYP450 2D6 Inhibitor	Non-inhibitor	0.9248
CYP450 2C19 Inhibitor	Non-inhibitor	0.9152
CYP450 3A4 Inhibitor	Non-inhibitor	0.9098
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9911
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8008
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8335
AMES Toxicity	Non AMES toxic	0.8880
Carcinogens	Non-carcinogens	0.6756
Fish Toxicity	High FHMT	0.8813
Tetrahymena Pyriformis Toxicity	High TPT	0.9825
Honey Bee Toxicity	Low HBT	0.6681
Biodegradation	Not ready biodegradable	0.5434
Acute Oral Toxicity	III	0.6404
Carcinogenicity (Three-class)	Non-required	0.5384

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1319	LogS
Caco-2 Permeability	0.5623	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7736	LD50, mol/kg
Fish Toxicity	2.2182	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.2086	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Lineolic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Lineolic acids and derivatives
Alternative Parents	Monocarboxylic acids and derivatives Carbonyl compounds Monoalkylamines Hydrocarbon derivatives Straight chain fatty acids Unsaturated fatty acids Dialkylamines Organic oxides Long-chain fatty acids Carboxylic acids
Molecular Framework	Not available
Substituents	Octadecanoid - Long-chain fatty acid - Straight chain fatty acid - Unsaturated fatty acid - Fatty acid - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Primary amine - Amine - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.