General Information

MaintermN,N'-BIS(3-AMINOPROPYL)ETHYLENEDIAMINE
CAS Reg.No.(or other ID)10563-26-5
Regnum 176.180
177.2550

From www.fda.gov

Computed Descriptors

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2D Structure
CID25378
IUPAC NameN'-[2-(3-aminopropylamino)ethyl]propane-1,3-diamine
InChIInChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2
InChI KeyRXFCIXRFAJRBSG-UHFFFAOYSA-N
Canonical SMILESC(CN)CNCCNCCCN
Molecular FormulaC8H22N4
Wikipedia1,5,8,12-tetraazadodecane

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight174.292
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Complexity67.5
CACTVS Substructure Key Fingerprint A A A D c e B z g 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 A 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 Q A A A Q A A U A A A A E A 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 A A A A A A A A = =
Topological Polar Surface Area76.1
Monoisotopic Mass174.184
Exact Mass174.184
XLogP3None
XLogP3-AA-1.8
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count12
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.5743
Human Intestinal AbsorptionHIA+0.7833
Caco-2 PermeabilityCaco2+0.6156
P-glycoprotein SubstrateSubstrate0.6255
P-glycoprotein InhibitorNon-inhibitor0.9307
Non-inhibitor0.8716
Renal Organic Cation TransporterNon-inhibitor0.6810
Distribution
Subcellular localizationLysosome0.8958
Metabolism
CYP450 2C9 SubstrateNon-substrate0.9076
CYP450 2D6 SubstrateNon-substrate0.6082
CYP450 3A4 SubstrateNon-substrate0.8244
CYP450 1A2 InhibitorInhibitor0.6143
CYP450 2C9 InhibitorNon-inhibitor0.8936
CYP450 2D6 InhibitorNon-inhibitor0.9412
CYP450 2C19 InhibitorNon-inhibitor0.8843
CYP450 3A4 InhibitorNon-inhibitor0.9778
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9720
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7254
Non-inhibitor0.7871
AMES ToxicityAMES toxic0.5424
CarcinogensNon-carcinogens0.6483
Fish ToxicityLow FHMT0.5322
Tetrahymena Pyriformis ToxicityLow TPT0.7300
Honey Bee ToxicityLow HBT0.6058
BiodegradationNot ready biodegradable0.6633
Acute Oral ToxicityIII0.8622
Carcinogenicity (Three-class)Non-required0.6573

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-0.5017LogS
Caco-2 Permeability0.4553LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.1309LD50, mol/kg
Fish Toxicity2.3553pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1571pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic nitrogen compounds
ClassOrganonitrogen compounds
SubclassAmines
Intermediate Tree NodesSecondary amines
Direct ParentDialkylamines
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsSecondary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Primary aliphatic amine - Aliphatic acyclic compound
DescriptionThis 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.

From ClassyFire