3-bromo-1-chloro-5,5-dimethyl-hydantoin

Mainterm	3-bromo-1-chloro-5,5-dimethyl-hydantoin
CAS Reg.No.(or other ID)	126-06-7
Regnum

From www.fda.gov

2D Structure
CID	31335
IUPAC Name	3-bromo-1-chloro-5,5-dimethylimidazolidine-2,4-dione
InChI	InChI=1S/C5H6BrClN2O2/c1-5(2)3(10)8(6)4(11)9(5)7/h1-2H3
InChI Key	PQRDTUFVDILINV-UHFFFAOYSA-N
Canonical SMILES	CC1(C(=O)N(C(=O)N1Cl)Br)C
Molecular Formula	C5H6BrClN2O2
Wikipedia	3-bromo-1-chloro-5,5-dimethyl-2,4-imidazolidinedione

From Pubchem

Property Name	Property Value
Molecular Weight	241.469
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	231.0
CACTVS Substructure Key Fingerprint	A A A D c Y B j M A A E E 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 M 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 A A A A C A U A A A I B 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	40.6
Monoisotopic Mass	239.93
Exact Mass	239.93
XLogP3	None
XLogP3-AA	1.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9782
Human Intestinal Absorption	HIA+	0.9967
Caco-2 Permeability	Caco2-	0.5088
P-glycoprotein Substrate	Non-substrate	0.7631
P-glycoprotein Inhibitor	Non-inhibitor	0.7552
P-glycoprotein Inhibitor	Non-inhibitor	0.9883
Renal Organic Cation Transporter	Non-inhibitor	0.9278
Distribution
Subcellular localization	Mitochondria	0.7954
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7261
CYP450 2D6 Substrate	Non-substrate	0.8305
CYP450 3A4 Substrate	Non-substrate	0.5359
CYP450 1A2 Inhibitor	Non-inhibitor	0.7948
CYP450 2C9 Inhibitor	Non-inhibitor	0.7342
CYP450 2D6 Inhibitor	Non-inhibitor	0.9111
CYP450 2C19 Inhibitor	Non-inhibitor	0.5238
CYP450 3A4 Inhibitor	Non-inhibitor	0.8451
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9108
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9401
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9187
AMES Toxicity	Non AMES toxic	0.8864
Carcinogens	Non-carcinogens	0.7438
Fish Toxicity	High FHMT	0.6475
Tetrahymena Pyriformis Toxicity	High TPT	0.9684
Honey Bee Toxicity	Low HBT	0.7810
Biodegradation	Not ready biodegradable	0.9616
Acute Oral Toxicity	III	0.5182
Carcinogenicity (Three-class)	Non-required	0.4870

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.8507	LogS
Caco-2 Permeability	1.3674	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.6658	LD50, mol/kg
Fish Toxicity	2.1797	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7044	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.