dichloro-5-ethyl-5-methylhydantoin

Mainterm	dichloro-5-ethyl-5-methylhydantoin
CAS Reg.No.(or other ID)	89415-87-2
Regnum

From www.fda.gov

2D Structure
CID	62299
IUPAC Name	1,3-dichloro-5-ethyl-5-methylimidazolidine-2,4-dione
InChI	InChI=1S/C6H8Cl2N2O2/c1-3-6(2)4(11)9(7)5(12)10(6)8/h3H2,1-2H3
InChI Key	OFTZZDZZNXTWFO-UHFFFAOYSA-N
Canonical SMILES	CCC1(C(=O)N(C(=O)N1Cl)Cl)C
Molecular Formula	C6H8Cl2N2O2
Wikipedia	1,3-dichloro-5-ethyl-5-methylhydantoin

From Pubchem

Property Name	Property Value
Molecular Weight	211.042
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	246.0
CACTVS Substructure Key Fingerprint	A A A D c c B j M A A G 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 A I A A A D I i B g A A D A A I 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 B A A g C A U A A A I B S I A A A A A A A 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 = =
Topological Polar Surface Area	40.6
Monoisotopic Mass	209.996
Exact Mass	209.996
XLogP3	None
XLogP3-AA	1.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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+	0.9809
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2-	0.5158
P-glycoprotein Substrate	Non-substrate	0.6862
P-glycoprotein Inhibitor	Non-inhibitor	0.7843
P-glycoprotein Inhibitor	Non-inhibitor	0.9839
Renal Organic Cation Transporter	Non-inhibitor	0.9228
Distribution
Subcellular localization	Mitochondria	0.7428
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7492
CYP450 2D6 Substrate	Non-substrate	0.8447
CYP450 3A4 Substrate	Non-substrate	0.5548
CYP450 1A2 Inhibitor	Non-inhibitor	0.8037
CYP450 2C9 Inhibitor	Non-inhibitor	0.7197
CYP450 2D6 Inhibitor	Non-inhibitor	0.8981
CYP450 2C19 Inhibitor	Non-inhibitor	0.5178
CYP450 3A4 Inhibitor	Non-inhibitor	0.8114
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9317
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8766
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9417
AMES Toxicity	Non AMES toxic	0.7937
Carcinogens	Non-carcinogens	0.6708
Fish Toxicity	High FHMT	0.5755
Tetrahymena Pyriformis Toxicity	High TPT	0.9847
Honey Bee Toxicity	Low HBT	0.8020
Biodegradation	Not ready biodegradable	0.9535
Acute Oral Toxicity	III	0.7564
Carcinogenicity (Three-class)	Non-required	0.5057

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.7501	LogS
Caco-2 Permeability	1.2002	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5961	LD50, mol/kg
Fish Toxicity	2.0590	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5989	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 Dicarboximides Hydrocarbon derivatives Organic carbonic acids and derivatives Organonitrogen compounds Carbonyl compounds Azacyclic compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Hydantoin - Alpha-amino acid or derivatives - Dicarboximide - Carbonic acid derivative - Azacycle - Carboxylic acid derivative - 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 hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.