4,5-DIHYDROXY-2-IMIDAZOLIDINONE

From www.fda.gov

2D Structure
CID	97915
IUPAC Name	4,5-dihydroxyimidazolidin-2-one
InChI	InChI=1S/C3H6N2O3/c6-1-2(7)5-3(8)4-1/h1-2,6-7H,(H2,4,5,8)
InChI Key	NNTWKXKLHMTGBU-UHFFFAOYSA-N
Canonical SMILES	C1(C(NC(=O)N1)O)O
Molecular Formula	C3H6N2O3

From Pubchem

Property Name	Property Value
Molecular Weight	118.092
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Complexity	103.0
CACTVS Substructure Key Fingerprint	A A A D c Y B D M 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 C A A A A A D h g A Y B A A L A A g A I A A A A E A A A A A A A A A A A A I A I A A G D U A A A A A A Q A A A I F g I R 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	81.6
Monoisotopic Mass	118.038
Exact Mass	118.038
XLogP3	None
XLogP3-AA	-1.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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+	0.8800
Human Intestinal Absorption	HIA+	0.8905
Caco-2 Permeability	Caco2-	0.5846
P-glycoprotein Substrate	Non-substrate	0.6774
P-glycoprotein Inhibitor	Non-inhibitor	0.9463
P-glycoprotein Inhibitor	Non-inhibitor	0.9942
Renal Organic Cation Transporter	Non-inhibitor	0.9590
Distribution
Subcellular localization	Mitochondria	0.6516
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7672
CYP450 2D6 Substrate	Non-substrate	0.7091
CYP450 3A4 Substrate	Non-substrate	0.7964
CYP450 1A2 Inhibitor	Non-inhibitor	0.8987
CYP450 2C9 Inhibitor	Non-inhibitor	0.9533
CYP450 2D6 Inhibitor	Non-inhibitor	0.9256
CYP450 2C19 Inhibitor	Non-inhibitor	0.9521
CYP450 3A4 Inhibitor	Non-inhibitor	0.9576
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9914
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9904
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9728
AMES Toxicity	Non AMES toxic	0.7663
Carcinogens	Non-carcinogens	0.9284
Fish Toxicity	Low FHMT	0.8079
Tetrahymena Pyriformis Toxicity	High TPT	0.9184
Honey Bee Toxicity	Low HBT	0.7243
Biodegradation	Not ready biodegradable	0.8121
Acute Oral Toxicity	III	0.5327
Carcinogenicity (Three-class)	Non-required	0.7119

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.5168	LogS
Caco-2 Permeability	0.5930	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5367	LD50, mol/kg
Fish Toxicity	3.1275	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0195	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azolidines
Subclass	Imidazolidines
Intermediate Tree Nodes	Not available
Direct Parent	Imidazolidinones
Alternative Parents	Organopnictogen compounds Ureas Alkanolamines Hydrocarbon derivatives Organic oxides Carbonyl compounds Azacyclic compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Imidazolidinone - Urea - Carbonic acid derivative - Azacycle - Alkanolamine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as imidazolidinones. These are organic compounds containing an imidazolidinone moiety, which is an imidazolidine ring bearing a ketone.