N-(2-HYDROXYPROPYL)ETHYLENEDIAMINE

Mainterm	N-(2-HYDROXYPROPYL)ETHYLENEDIAMINE
CAS Reg.No.(or other ID)	123-84-2
Regnum	177.1680

From www.fda.gov

2D Structure
CID	101594
IUPAC Name	1-(2-aminoethylamino)propan-2-ol
InChI	InChI=1S/C5H14N2O/c1-5(8)4-7-3-2-6/h5,7-8H,2-4,6H2,1H3
InChI Key	CWKVFRNCODQPDB-UHFFFAOYSA-N
Canonical SMILES	CC(CNCCN)O
Molecular Formula	C5H14N2O
Wikipedia	N-(2-hydroxypropyl)-1,2-ethanediamine

From Pubchem

Property Name	Property Value
Molecular Weight	118.18
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Complexity	49.7
CACTVS Substructure Key Fingerprint	A A A D c c B j 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 A A A A A A A A A A A H g A Q C A A A C B T h g A Y C A A L A A g 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 C U A A A A A A U A A A A E 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	58.3
Monoisotopic Mass	118.111
Exact Mass	118.111
XLogP3	None
XLogP3-AA	-1.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.6160
Human Intestinal Absorption	HIA+	0.8528
Caco-2 Permeability	Caco2+	0.5143
P-glycoprotein Substrate	Substrate	0.7545
P-glycoprotein Inhibitor	Non-inhibitor	0.9413
P-glycoprotein Inhibitor	Non-inhibitor	0.9208
Renal Organic Cation Transporter	Non-inhibitor	0.8180
Distribution
Subcellular localization	Lysosome	0.8706
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8589
CYP450 2D6 Substrate	Non-substrate	0.6684
CYP450 3A4 Substrate	Non-substrate	0.7555
CYP450 1A2 Inhibitor	Non-inhibitor	0.9070
CYP450 2C9 Inhibitor	Non-inhibitor	0.9410
CYP450 2D6 Inhibitor	Non-inhibitor	0.9244
CYP450 2C19 Inhibitor	Non-inhibitor	0.9233
CYP450 3A4 Inhibitor	Non-inhibitor	0.9296
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9688
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.5305
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7581
AMES Toxicity	AMES toxic	0.5467
Carcinogens	Non-carcinogens	0.5917
Fish Toxicity	Low FHMT	0.9446
Tetrahymena Pyriformis Toxicity	Low TPT	0.9906
Honey Bee Toxicity	Low HBT	0.6900
Biodegradation	Not ready biodegradable	0.6652
Acute Oral Toxicity	III	0.8171
Carcinogenicity (Three-class)	Non-required	0.6582

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	0.2098	LogS
Caco-2 Permeability	0.4779	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5119	LD50, mol/kg
Fish Toxicity	3.0141	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-1.4949	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 Monoalkylamines Hydrocarbon derivatives Dialkylamines Secondary alcohols
Molecular Framework	Aliphatic acyclic compounds
Substituents	Secondary alcohol - 1,2-aminoalcohol - Secondary amine - Secondary aliphatic amine - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Primary aliphatic amine - 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.