2-IMIDAZOLIDINONE

From www.fda.gov

2D Structure
CID	8453
IUPAC Name	imidazolidin-2-one
InChI	InChI=1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
InChI Key	YAMHXTCMCPHKLN-UHFFFAOYSA-N
Canonical SMILES	C1CNC(=O)N1
Molecular Formula	C3H6N2O
Wikipedia	imidazolidinone

From Pubchem

Property Name	Property Value
Molecular Weight	86.094
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Complexity	63.2
CACTVS Substructure Key Fingerprint	A A A D c Y B D I A A A A A A A A A A A A A A A A A A A A W 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 A A A A A A D B A A Q B A A L A A A A I A A A A E A A A A A A A A A A A A I A I A A C A Q A A A A A A Q A A A I F g 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	41.1
Monoisotopic Mass	86.048
Exact Mass	86.048
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	6
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	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9883
Human Intestinal Absorption	HIA+	0.9255
Caco-2 Permeability	Caco2-	0.5413
P-glycoprotein Substrate	Substrate	0.6120
P-glycoprotein Inhibitor	Non-inhibitor	0.9623
P-glycoprotein Inhibitor	Non-inhibitor	0.9964
Renal Organic Cation Transporter	Non-inhibitor	0.6955
Distribution
Subcellular localization	Lysosome	0.4196
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8145
CYP450 2D6 Substrate	Non-substrate	0.6819
CYP450 3A4 Substrate	Non-substrate	0.7148
CYP450 1A2 Inhibitor	Non-inhibitor	0.8138
CYP450 2C9 Inhibitor	Non-inhibitor	0.8499
CYP450 2D6 Inhibitor	Non-inhibitor	0.8857
CYP450 2C19 Inhibitor	Non-inhibitor	0.8888
CYP450 3A4 Inhibitor	Non-inhibitor	0.9659
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9572
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8908
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9182
AMES Toxicity	Non AMES toxic	0.6524
Carcinogens	Non-carcinogens	0.9630
Fish Toxicity	Low FHMT	0.9561
Tetrahymena Pyriformis Toxicity	High TPT	0.5817
Honey Bee Toxicity	Low HBT	0.6903
Biodegradation	Not ready biodegradable	0.7807
Acute Oral Toxicity	III	0.6668
Carcinogenicity (Three-class)	Non-required	0.5492

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	0.0241	LogS
Caco-2 Permeability	0.7688	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8910	LD50, mol/kg
Fish Toxicity	3.1510	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0665	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	Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Isoureas Hydrocarbon derivatives Organooxygen compounds Carboximidamides Azacyclic compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	2-imidazoline - Isourea - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - 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.