5-ETHYL-1,3-DIGLYCIDYL-5-METHYLHYDANTOIN

Mainterm	5-ETHYL-1,3-DIGLYCIDYL-5-METHYLHYDANTOIN
CAS Reg.No.(or other ID)	15336-82-0
Regnum	175.105

From www.fda.gov

2D Structure
CID	27204
IUPAC Name	5-ethyl-5-methyl-1,3-bis(oxiran-2-ylmethyl)imidazolidine-2,4-dione
InChI	InChI=1S/C12H18N2O4/c1-3-12(2)10(15)13(4-8-6-17-8)11(16)14(12)5-9-7-18-9/h8-9H,3-7H2,1-2H3
InChI Key	JBBURRWEMSTGIX-UHFFFAOYSA-N
Canonical SMILES	CCC1(C(=O)N(C(=O)N1CC2CO2)CC3CO3)C
Molecular Formula	C12H18N2O4
Wikipedia	5-ethyl-1,3-diglycidyl-5-methylhydantoin

From Pubchem

Property Name	Property Value
Molecular Weight	254.286
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Complexity	400.0
CACTVS Substructure Key Fingerprint	A A A D c e B z O A A A A A A A A A A A A A A A E i Q 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 A A A A D J z h g A Y D A A M A B A A I A A E Q E A A A A A A A A A A A A A G I A A C C Q B A A g C A V A A A K B y K Q 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	65.7
Monoisotopic Mass	254.127
Exact Mass	254.127
XLogP3	None
XLogP3-AA	-0.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
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+	0.8509
Human Intestinal Absorption	HIA+	0.9892
Caco-2 Permeability	Caco2-	0.5482
P-glycoprotein Substrate	Substrate	0.6314
P-glycoprotein Inhibitor	Non-inhibitor	0.5141
P-glycoprotein Inhibitor	Non-inhibitor	0.9589
Renal Organic Cation Transporter	Non-inhibitor	0.8659
Distribution
Subcellular localization	Lysosome	0.6351
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8656
CYP450 2D6 Substrate	Non-substrate	0.8530
CYP450 3A4 Substrate	Non-substrate	0.5000
CYP450 1A2 Inhibitor	Non-inhibitor	0.8481
CYP450 2C9 Inhibitor	Non-inhibitor	0.7809
CYP450 2D6 Inhibitor	Non-inhibitor	0.9162
CYP450 2C19 Inhibitor	Non-inhibitor	0.6434
CYP450 3A4 Inhibitor	Non-inhibitor	0.7688
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9239
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9303
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9398
AMES Toxicity	AMES toxic	0.5311
Carcinogens	Non-carcinogens	0.7440
Fish Toxicity	Low FHMT	0.5906
Tetrahymena Pyriformis Toxicity	High TPT	0.9054
Honey Bee Toxicity	Low HBT	0.7004
Biodegradation	Not ready biodegradable	0.9144
Acute Oral Toxicity	II	0.7364
Carcinogenicity (Three-class)	Non-required	0.5449

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6867	LogS
Caco-2 Permeability	1.1111	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.9758	LD50, mol/kg
Fish Toxicity	1.9335	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2350	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 N-acyl ureas Dicarboximides Hydrocarbon derivatives Organonitrogen compounds Oxacyclic compounds Carbonyl compounds Epoxides Azacyclic compounds Dialkyl ethers
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Hydantoin - Alpha-amino acid or derivatives - N-acyl urea - Ureide - Dicarboximide - Carbonic acid derivative - Urea - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Oxacycle - Azacycle - Organopnictogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen 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.