HYDROXYMETHYL-5,5-DIMETHYLHYDANTOIN

Mainterm	HYDROXYMETHYL-5,5-DIMETHYLHYDANTOIN
CAS Reg.No.(or other ID)	27636-82-4
Regnum	176.170

From www.fda.gov

2D Structure
CID	67000
IUPAC Name	1-(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione
InChI	InChI=1S/C6H10N2O3/c1-6(2)4(10)7-5(11)8(6)3-9/h9H,3H2,1-2H3,(H,7,10,11)
InChI Key	SIQZJFKTROUNPI-UHFFFAOYSA-N
Canonical SMILES	CC1(C(=O)NC(=O)N1CO)C
Molecular Formula	C6H10N2O3
Wikipedia	1-(hydroxymethyl)-5,5-dimethylhydantoin

From Pubchem

Property Name	Property Value
Molecular Weight	158.157
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Complexity	212.0
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 C A A A D I i B g A Y D A A P A A g 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 A U A A A A C A U A A A I B y 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	69.6
Monoisotopic Mass	158.069
Exact Mass	158.069
XLogP3	None
XLogP3-AA	-0.3
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+	0.7551
Human Intestinal Absorption	HIA+	0.9425
Caco-2 Permeability	Caco2-	0.6277
P-glycoprotein Substrate	Substrate	0.5733
P-glycoprotein Inhibitor	Non-inhibitor	0.7946
P-glycoprotein Inhibitor	Non-inhibitor	0.8559
Renal Organic Cation Transporter	Non-inhibitor	0.9245
Distribution
Subcellular localization	Mitochondria	0.5081
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7872
CYP450 2D6 Substrate	Non-substrate	0.8525
CYP450 3A4 Substrate	Non-substrate	0.6703
CYP450 1A2 Inhibitor	Non-inhibitor	0.8893
CYP450 2C9 Inhibitor	Non-inhibitor	0.9003
CYP450 2D6 Inhibitor	Non-inhibitor	0.9062
CYP450 2C19 Inhibitor	Non-inhibitor	0.8044
CYP450 3A4 Inhibitor	Non-inhibitor	0.9325
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9606
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9881
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9133
AMES Toxicity	Non AMES toxic	0.6054
Carcinogens	Non-carcinogens	0.8300
Fish Toxicity	Low FHMT	0.8477
Tetrahymena Pyriformis Toxicity	High TPT	0.5561
Honey Bee Toxicity	Low HBT	0.7266
Biodegradation	Not ready biodegradable	0.8690
Acute Oral Toxicity	III	0.6554
Carcinogenicity (Three-class)	Non-required	0.6224

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0029	LogS
Caco-2 Permeability	0.9630	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0450	LD50, mol/kg
Fish Toxicity	2.5632	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0165	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 Alkanolamines N-acyl ureas Dicarboximides Hydrocarbon derivatives Carbonyl compounds Azacyclic compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Hydantoin - Alpha-amino acid or derivatives - N-acyl urea - Ureide - Dicarboximide - Carbonic acid derivative - Urea - Alkanolamine - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organonitrogen compound - 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.