DIMETHYLOL ETHYLENE UREA

From www.fda.gov

2D Structure
CID	8704
IUPAC Name	1,3-bis(hydroxymethyl)imidazolidin-2-one
InChI	InChI=1S/C5H10N2O3/c8-3-6-1-2-7(4-9)5(6)10/h8-9H,1-4H2
InChI Key	WVJOGYWFVNTSAU-UHFFFAOYSA-N
Canonical SMILES	C1CN(C(=O)N1CO)CO
Molecular Formula	C5H10N2O3
Wikipedia	Dimethylol ethylene urea

From Pubchem

Property Name	Property Value
Molecular Weight	146.146
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Complexity	125.0
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 A C A A A A A D B A A Y B A A M A A g A I A A A A E A A A A A A A A A A A A A A I A A C A U A A A A A A Q A A A I B g 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	64.0
Monoisotopic Mass	146.069
Exact Mass	146.069
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.8949
Human Intestinal Absorption	HIA+	0.9654
Caco-2 Permeability	Caco2-	0.6159
P-glycoprotein Substrate	Substrate	0.5103
P-glycoprotein Inhibitor	Non-inhibitor	0.7584
P-glycoprotein Inhibitor	Non-inhibitor	0.9247
Renal Organic Cation Transporter	Non-inhibitor	0.6467
Distribution
Subcellular localization	Mitochondria	0.6598
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8508
CYP450 2D6 Substrate	Non-substrate	0.7605
CYP450 3A4 Substrate	Non-substrate	0.7102
CYP450 1A2 Inhibitor	Non-inhibitor	0.8831
CYP450 2C9 Inhibitor	Non-inhibitor	0.9009
CYP450 2D6 Inhibitor	Non-inhibitor	0.9521
CYP450 2C19 Inhibitor	Non-inhibitor	0.8156
CYP450 3A4 Inhibitor	Non-inhibitor	0.9614
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9836
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.5564
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8581
AMES Toxicity	AMES toxic	0.6527
Carcinogens	Non-carcinogens	0.9204
Fish Toxicity	Low FHMT	0.8856
Tetrahymena Pyriformis Toxicity	High TPT	0.5467
Honey Bee Toxicity	Low HBT	0.7176
Biodegradation	Not ready biodegradable	0.6801
Acute Oral Toxicity	III	0.5191
Carcinogenicity (Three-class)	Non-required	0.5717

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.6279	LogS
Caco-2 Permeability	1.1416	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7060	LD50, mol/kg
Fish Toxicity	2.5943	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1511	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azolidines
Subclass	Imidazolidines
Intermediate Tree Nodes	Not available
Direct Parent	Imidazolidinones
Alternative Parents	Organopnictogen compounds Ureas Alkanolamines Hydrocarbon derivatives Organic oxides Carbonyl compounds Azacyclic compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Imidazolidinone - Urea - Carbonic acid derivative - Azacycle - Alkanolamine - 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 imidazolidinones. These are organic compounds containing an imidazolidinone moiety, which is an imidazolidine ring bearing a ketone.