2, 4-Imidazolidinedione, 5,5-dimethyl

Mainterm	2, 4-Imidazolidinedione, 5,5-dimethyl
CAS Reg.No.(or other ID)	77-71-4
Regnum

From www.fda.gov

2D Structure
CID	6491
IUPAC Name	5,5-dimethylimidazolidine-2,4-dione
InChI	InChI=1S/C5H8N2O2/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9)
InChI Key	YIROYDNZEPTFOL-UHFFFAOYSA-N
Canonical SMILES	CC1(C(=O)NC(=O)N1)C
Molecular Formula	C5H8N2O2
Wikipedia	5,5-dimethylhydantoin

From Pubchem

Property Name	Property Value
Molecular Weight	128.131
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	174.0
CACTVS Substructure Key Fingerprint	A A A D c c B j 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 A A A A D I i B g A A D A A L A A A A I A A E Q E A A A A A A A A A A A A A G A A A C A Q A A A A C A U A A A I F S 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	58.2
Monoisotopic Mass	128.059
Exact Mass	128.059
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
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+	0.9329
Human Intestinal Absorption	HIA+	0.9497
Caco-2 Permeability	Caco2+	0.6022
P-glycoprotein Substrate	Non-substrate	0.5520
P-glycoprotein Inhibitor	Non-inhibitor	0.8059
P-glycoprotein Inhibitor	Non-inhibitor	0.9967
Renal Organic Cation Transporter	Non-inhibitor	0.9473
Distribution
Subcellular localization	Mitochondria	0.7339
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7905
CYP450 2D6 Substrate	Non-substrate	0.5708
CYP450 3A4 Substrate	Non-substrate	0.7060
CYP450 1A2 Inhibitor	Non-inhibitor	0.9417
CYP450 2C9 Inhibitor	Non-inhibitor	0.9334
CYP450 2D6 Inhibitor	Non-inhibitor	0.9419
CYP450 2C19 Inhibitor	Non-inhibitor	0.9312
CYP450 3A4 Inhibitor	Non-inhibitor	0.9435
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9831
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9852
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9647
AMES Toxicity	Non AMES toxic	0.8596
Carcinogens	Non-carcinogens	0.8783
Fish Toxicity	Low FHMT	0.6332
Tetrahymena Pyriformis Toxicity	High TPT	0.8858
Honey Bee Toxicity	Low HBT	0.7520
Biodegradation	Not ready biodegradable	0.9506
Acute Oral Toxicity	IV	0.6193
Carcinogenicity (Three-class)	Non-required	0.6748

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.7718	LogS
Caco-2 Permeability	0.9909	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.2474	LD50, mol/kg
Fish Toxicity	4.0918	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0460	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azolidines
Subclass	Imidazolidines
Intermediate Tree Nodes	Imidazolidinones - Imidazolidinediones
Direct Parent	Hydantoins
Alternative Parents	Organopnictogen compounds Alpha amino acids and derivatives Organic oxides 5-monosubstituted hydantoins N-acyl ureas Dicarboximides Hydrocarbon derivatives Organonitrogen compounds Carbonyl compounds Azacyclic compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Hydantoin - Alpha-amino acid or derivatives - 5-monosubstituted hydantoin - N-acyl urea - Ureide - Dicarboximide - Carbonic acid derivative - Urea - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.