ETHYLENE GUANIDENE HYDROCHLORIDE

Mainterm	ETHYLENE GUANIDENE HYDROCHLORIDE
CAS Reg.No.(or other ID)	26893-38-9
Regnum	177.2420

From www.fda.gov

2D Structure
CID	12797539
IUPAC Name	4,5-dihydro-1H-imidazol-2-amine;hydrochloride
InChI	InChI=1S/C3H7N3.ClH/c4-3-5-1-2-6-3;/h1-2H2,(H3,4,5,6);1H
InChI Key	RZISTNHSOMNHDE-UHFFFAOYSA-N
Canonical SMILES	C1CN=C(N1)N.Cl
Molecular Formula	C3H8ClN3
Wikipedia	2-aminoimidazoline hydrochloride

From Pubchem

Property Name	Property Value
Molecular Weight	121.568
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Complexity	76.1
CACTVS Substructure Key Fingerprint	A A A D c c B D A A A E A A A A A A A A A A A A A A A A A Q 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 A A D B A A Q B A A L A A A A g A A A A J A A A A A E A A A A B A I A I A A C A Q A A A C A A Q A A A A E A 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 = =
Topological Polar Surface Area	50.4
Monoisotopic Mass	121.041
Exact Mass	121.041
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	7
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9554
Human Intestinal Absorption	HIA+	0.9795
Caco-2 Permeability	Caco2+	0.5875
P-glycoprotein Substrate	Substrate	0.5259
P-glycoprotein Inhibitor	Non-inhibitor	0.9796
P-glycoprotein Inhibitor	Non-inhibitor	0.8315
Renal Organic Cation Transporter	Inhibitor	0.6446
Distribution
Subcellular localization	Lysosome	0.6063
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8540
CYP450 2D6 Substrate	Non-substrate	0.6017
CYP450 3A4 Substrate	Non-substrate	0.7373
CYP450 1A2 Inhibitor	Non-inhibitor	0.8687
CYP450 2C9 Inhibitor	Non-inhibitor	0.9121
CYP450 2D6 Inhibitor	Non-inhibitor	0.6546
CYP450 2C19 Inhibitor	Non-inhibitor	0.9290
CYP450 3A4 Inhibitor	Non-inhibitor	0.8720
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9813
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9075
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9453
AMES Toxicity	Non AMES toxic	0.6056
Carcinogens	Non-carcinogens	0.9300
Fish Toxicity	Low FHMT	0.9613
Tetrahymena Pyriformis Toxicity	High TPT	0.6913
Honey Bee Toxicity	Low HBT	0.7072
Biodegradation	Not ready biodegradable	0.9427
Acute Oral Toxicity	II	0.4928
Carcinogenicity (Three-class)	Non-required	0.4554

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.1806	LogS
Caco-2 Permeability	0.7059	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.8227	LD50, mol/kg
Fish Toxicity	2.5727	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4656	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azolines
Subclass	Imidazolines
Intermediate Tree Nodes	Not available
Direct Parent	Imidazolines
Alternative Parents	Propargyl-type 1,3-dipolar organic compounds Hydrochlorides Amines Guanidines Hydrocarbon derivatives Carboximidamides Azacyclic compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	2-imidazoline - Guanidine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as imidazolines. These are organic compounds containing an imidazoline ring, which is an unsaturated ring (derived from imidazole) with two nitrogen atoms at positions 1 and 3 respectively, and containing only one CN double bond.