N,N,N',N'-TETRAKIS(2-HYDROXYPROPYL)ETHYLENEDIAMINE

Mainterm	N,N,N',N'-TETRAKIS(2-HYDROXYPROPYL)ETHYLENEDIAMINE
CAS Reg.No.(or other ID)	102-60-3
Regnum	177.1680

From www.fda.gov

2D Structure
CID	7615
IUPAC Name	1-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]propan-2-ol
InChI	InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3
InChI Key	NSOXQYCFHDMMGV-UHFFFAOYSA-N
Canonical SMILES	CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O
Molecular Formula	C14H32N2O4
Wikipedia	edetol

From Pubchem

Property Name	Property Value
Molecular Weight	292.42
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Complexity	199.0
CACTVS Substructure Key Fingerprint	A A A D c f B z 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 A C A A A C B T h g A Y C A A M A A g 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 C U A A A A A A U A A A A A A C Q 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 Area	87.4
Monoisotopic Mass	292.236
Exact Mass	292.236
XLogP3	None
XLogP3-AA	-0.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
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-	0.6693
Human Intestinal Absorption	HIA+	0.5262
Caco-2 Permeability	Caco2+	0.5708
P-glycoprotein Substrate	Substrate	0.7280
P-glycoprotein Inhibitor	Non-inhibitor	0.7986
P-glycoprotein Inhibitor	Non-inhibitor	0.7969
Renal Organic Cation Transporter	Non-inhibitor	0.8387
Distribution
Subcellular localization	Lysosome	0.5257
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8400
CYP450 2D6 Substrate	Non-substrate	0.7149
CYP450 3A4 Substrate	Non-substrate	0.5445
CYP450 1A2 Inhibitor	Non-inhibitor	0.9146
CYP450 2C9 Inhibitor	Non-inhibitor	0.9261
CYP450 2D6 Inhibitor	Non-inhibitor	0.8781
CYP450 2C19 Inhibitor	Non-inhibitor	0.8949
CYP450 3A4 Inhibitor	Non-inhibitor	0.8519
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9590
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6528
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7981
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.5461
Fish Toxicity	Low FHMT	0.9610
Tetrahymena Pyriformis Toxicity	Low TPT	0.9434
Honey Bee Toxicity	Low HBT	0.6402
Biodegradation	Not ready biodegradable	0.9521
Acute Oral Toxicity	III	0.8080
Carcinogenicity (Three-class)	Non-required	0.7083

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.7728	LogS
Caco-2 Permeability	0.6481	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7995	LD50, mol/kg
Fish Toxicity	2.9942	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-1.0819	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Amines
Intermediate Tree Nodes	Alkanolamines
Direct Parent	1,2-aminoalcohols
Alternative Parents	Organopnictogen compounds Trialkylamines Hydrocarbon derivatives Secondary alcohols
Molecular Framework	Aliphatic acyclic compounds
Substituents	Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - 1,2-aminoalcohol - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.