UREA-FORMALDEHYDE RESIN, METHYLATED

Mainterm	UREA-FORMALDEHYDE RESIN, METHYLATED
CAS Reg.No.(or other ID)	68071-45-4
Regnum	175.105 175.300 176.180 177.1200

From www.fda.gov

2D Structure
CID	62705
IUPAC Name	formaldehyde;urea
InChI	InChI=1S/CH4N2O.CH2O/c2-1(3)4;1-2/h(H4,2,3,4);1H2
InChI Key	ODGAOXROABLFNM-UHFFFAOYSA-N
Canonical SMILES	C=O.C(=O)(N)N
Molecular Formula	C2H6N2O2

From Pubchem

Property Name	Property Value
Molecular Weight	90.082
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	31.0
CACTVS Substructure Key Fingerprint	A A A D c Y B D M 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 A A A A F g A Q A A A A A A A A A A I B A A B A A A A I A A A A k 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 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	86.2
Monoisotopic Mass	90.043
Exact Mass	90.043
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	6
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9847
Human Intestinal Absorption	HIA+	0.8676
Caco-2 Permeability	Caco2-	0.8433
P-glycoprotein Substrate	Non-substrate	0.8576
P-glycoprotein Inhibitor	Non-inhibitor	0.9560
P-glycoprotein Inhibitor	Non-inhibitor	0.9865
Renal Organic Cation Transporter	Non-inhibitor	0.9393
Distribution
Subcellular localization	Mitochondria	0.4811
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8387
CYP450 2D6 Substrate	Non-substrate	0.8047
CYP450 3A4 Substrate	Non-substrate	0.8411
CYP450 1A2 Inhibitor	Non-inhibitor	0.9606
CYP450 2C9 Inhibitor	Non-inhibitor	0.9008
CYP450 2D6 Inhibitor	Non-inhibitor	0.9803
CYP450 2C19 Inhibitor	Non-inhibitor	0.9620
CYP450 3A4 Inhibitor	Non-inhibitor	0.9411
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9898
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9781
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9846
AMES Toxicity	Non AMES toxic	0.7351
Carcinogens	Non-carcinogens	0.6847
Fish Toxicity	Low FHMT	0.8302
Tetrahymena Pyriformis Toxicity	Low TPT	0.5937
Honey Bee Toxicity	Low HBT	0.6671
Biodegradation	Ready biodegradable	0.6612
Acute Oral Toxicity	IV	0.5513
Carcinogenicity (Three-class)	Non-required	0.6978

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	0.1415	LogS
Caco-2 Permeability	0.7212	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.1765	LD50, mol/kg
Fish Toxicity	2.3930	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.3952	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Organic carbonic acids and derivatives
Subclass	Ureas
Intermediate Tree Nodes	Not available
Direct Parent	Ureas
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Organic oxides
Molecular Framework	Not available
Substituents	Urea - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as ureas. These are compounds containing two amine groups joined by a carbonyl (C=O) functional group.