POLY(ETHYLENEDIAMINE-CO-LINOLEIC ACID DIMER)

General Information

MaintermPOLY(ETHYLENEDIAMINE-CO-LINOLEIC ACID DIMER)
CAS Reg.No.(or other ID)12624-35-0
Regnum 175.105

From www.fda.gov

Computed Descriptors

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2D Structure
CID6441388
IUPAC Nameethane-1,2-diamine;(9Z,12Z)-octadeca-9,12-dienoic acid
InChIInChI=1S/2C18H32O2.C2H8N2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1-4H2/b2*7-6-,10-9-;
InChI KeyKYBYPDUGGWLXNO-GRVYQHKQSA-N
Canonical SMILESCCCCCC=CCC=CCCCCCCCC(=O)O.CCCCCC=CCC=CCCCCCCCC(=O)O.C(CN)N
Molecular FormulaC38H72N2O4

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight621.004
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count29
Complexity273.0
CACTVS Substructure Key Fingerprint A A A D c f B / O 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 B A A g C I A C D S C A A A A A A g A A A I C I E A A A g A Q B I A A Q A A Q A A E k A A 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 Area127.0
Monoisotopic Mass620.549
Exact Mass620.549
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count44
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count3

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.5878
Human Intestinal AbsorptionHIA+0.6752
Caco-2 PermeabilityCaco2-0.6396
P-glycoprotein SubstrateSubstrate0.7976
P-glycoprotein InhibitorNon-inhibitor0.9336
Non-inhibitor0.9805
Renal Organic Cation TransporterNon-inhibitor0.9150
Distribution
Subcellular localizationLysosome0.4580
Metabolism
CYP450 2C9 SubstrateNon-substrate0.9062
CYP450 2D6 SubstrateNon-substrate0.7990
CYP450 3A4 SubstrateNon-substrate0.7223
CYP450 1A2 InhibitorNon-inhibitor0.8032
CYP450 2C9 InhibitorNon-inhibitor0.8995
CYP450 2D6 InhibitorNon-inhibitor0.9216
CYP450 2C19 InhibitorNon-inhibitor0.9091
CYP450 3A4 InhibitorNon-inhibitor0.8686
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9919
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9268
Non-inhibitor0.8775
AMES ToxicityNon AMES toxic0.9295
CarcinogensNon-carcinogens0.7324
Fish ToxicityHigh FHMT0.9701
Tetrahymena Pyriformis ToxicityHigh TPT0.9988
Honey Bee ToxicityLow HBT0.6711
BiodegradationNot ready biodegradable0.7110
Acute Oral ToxicityIII0.6773
Carcinogenicity (Three-class)Non-required0.6716

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.5171LogS
Caco-2 Permeability-0.1240LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.0236LD50, mol/kg
Fish Toxicity1.8683pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4101pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassFatty Acyls
SubclassLineolic acids and derivatives
Intermediate Tree NodesNot available
Direct ParentLineolic acids and derivatives
Alternative Parents
Molecular FrameworkNot available
SubstituentsOctadecanoid - Long-chain fatty acid - Straight chain fatty acid - Unsaturated fatty acid - Fatty acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organonitrogen compound - Carbonyl group - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Amine - Primary amine - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
DescriptionThis 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.

From ClassyFire