UREA
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | UREA |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 57-13-6 |
| Regnum |
175.105 175.300 176.180 177.1200 177.1900 176.320 175.3520 184.1923 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 1176 |
| IUPAC Name | urea |
| InChI | InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) |
| InChI Key | XSQUKJJJFZCRTK-UHFFFAOYSA-N |
| Canonical SMILES | C(=O)(N)N |
| Molecular Formula | CH4N2O |
| Wikipedia | urea |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 60.056 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 29.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y A D 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 A A A A B g A Q A A A A A A A A A A A B A A B A A A A I A A A A E 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 | 69.1 |
| Monoisotopic Mass | 60.032 |
| Exact Mass | 60.032 |
| XLogP3 | None |
| XLogP3-AA | -1.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 4 |
| 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 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9810 |
| Human Intestinal Absorption | HIA+ | 0.9513 |
| Caco-2 Permeability | Caco2- | 0.8956 |
| P-glycoprotein Substrate | Non-substrate | 0.8517 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9820 |
| Non-inhibitor | 0.9875 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9343 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4840 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7982 |
| CYP450 2D6 Substrate | Non-substrate | 0.7930 |
| CYP450 3A4 Substrate | Non-substrate | 0.8449 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9661 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8771 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9878 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9740 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9724 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9695 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9810 |
| Non-inhibitor | 0.9824 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.6955 |
| Fish Toxicity | Low FHMT | 0.9357 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7533 |
| Honey Bee Toxicity | Low HBT | 0.6051 |
| Biodegradation | Ready biodegradable | 0.5354 |
| Acute Oral Toxicity | IV | 0.6188 |
| Carcinogenicity (Three-class) | Non-required | 0.7031 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.9948 | LogS |
| Caco-2 Permeability | 0.8343 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 0.8822 | LD50, mol/kg |
| Fish Toxicity | 2.7868 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5187 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| 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 | |
| Molecular Framework | Aliphatic acyclic compounds |
| 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. |
From ClassyFire
Targets
- General Function:
- Manganese ion binding
- Gene Name:
- ARG1
- Uniprot ID:
- P05089
- Molecular Weight:
- 34734.655 Da
- General Function:
- Zinc ion binding
- Specific Function:
- Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion into the anterior chamber of the eye. Contributes to intracellular pH regulation in the duodenal upper villous epithelium during proton-coupled peptide absorption. Stimulates the chloride-bicarbonate exchange activity of SLC26A6.
- Gene Name:
- CA2
- Uniprot ID:
- P00918
- Molecular Weight:
- 29245.895 Da
- General Function:
- Structural molecule activity
- Specific Function:
- Capsid protein possesses a protease activity that results in its autocatalytic cleavage from the nascent structural protein. Following its self-cleavage, the capsid protein transiently associates with ribosomes, and within several minutes the protein binds to viral RNA and rapidly assembles into icosaedric core particles. The resulting nucleocapsid eventually associates with the cytoplasmic domain of E2 at the cell membrane, leading to budding and formation of mature virions. New virions attach to target cells, and after clathrin-mediated endocytosis their membrane fuses with the host endosomal membrane. This leads to the release of the nucleocapsid into the cytoplasm, followed by an uncoating event necessary for the genomic RNA to become accessible. The uncoating might be triggered by the interaction of capsid proteins with ribosomes. Binding of ribosomes would release the genomic RNA since the same region is genomic RNA-binding and ribosome-binding (By similarity).E3 protein's function is unknown.E2 is responsible for viral attachment to target host cell, by binding to the cell receptor. Synthesized as a p62 precursor which is processed by furin at the cell membrane just before virion budding, giving rise to E2-E1 heterodimer. The p62-E1 heterodimer is stable, whereas E2-E1 is unstable and dissociate at low pH. p62 is processed at the last step, presumably to avoid E1 fusion activation before its final export to cell surface. E2 C-terminus contains a transitory transmembrane that would be disrupted by palmitoylation, resulting in reorientation of the C-terminal tail from lumenal to cytoplasmic side. This step is critical since E2 C-terminus is involved in budding by interacting with capsid proteins. This release of E2 C-terminus in cytoplasm occurs lately in protein export, and precludes premature assembly of particles at the endoplasmic reticulum membrane (By similarity).6K is a constitutive membrane protein involved in virus glycoprotein processing, cell permeabilization, and the budding of viral particles. Disrupts the calcium homeostasis of the cell, probably at the endoplasmic reticulum level. This leads to cytoplasmic calcium elevation. Because of its lipophilic properties, the 6K protein is postulated to influence the selection of lipids that interact with the transmembrane domains of the glycoproteins, which, in turn, affects the deformability of the bilayer required for the extreme curvature that occurs as budding proceeds. Present in low amount in virions, about 3% compared to viral glycoproteins (By similarity).E1 is a class II viral fusion protein. Fusion activity is inactive as long as E1 is bound to E2 in mature virion. After virus attachment to target cell and endocytosis, acidification of the endosome would induce dissociation of E1/E2 heterodimer and concomitant trimerization of the E1 subunits. This E1 trimer is fusion active, and promotes release of viral nucleocapsid in cytoplasm after endosome and viral membrane fusion. Efficient fusion requires the presence of cholesterol and sphingolipid in the target membrane (By similarity).
- Uniprot ID:
- P09592
- Molecular Weight:
- 138349.755 Da
- General Function:
- Transcription regulatory region dna binding
- Specific Function:
- Key downstream component of the canonical Wnt signaling pathway. In the absence of Wnt, forms a complex with AXIN1, AXIN2, APC, CSNK1A1 and GSK3B that promotes phosphorylation on N-terminal Ser and Thr residues and ubiquitination of CTNNB1 via BTRC and its subsequent degradation by the proteasome. In the presence of Wnt ligand, CTNNB1 is not ubiquitinated and accumulates in the nucleus, where it acts as a coactivator for transcription factors of the TCF/LEF family, leading to activate Wnt responsive genes. Involved in the regulation of cell adhesion. Acts as a negative regulator of centrosome cohesion. Involved in the CDK2/PTPN6/CTNNB1/CEACAM1 pathway of insulin internalization. Blocks anoikis of malignant kidney and intestinal epithelial cells and promotes their anchorage-independent growth by down-regulating DAPK2. Disrupts PML function and PML-NB formation by inhibiting RANBP2-mediated sumoylation of PML (PubMed:17524503, PubMed:18077326, PubMed:18086858, PubMed:18957423, PubMed:21262353, PubMed:22647378, PubMed:22699938, PubMed:22155184). Promotes neurogenesis by maintaining sympathetic neuroblasts within the cell cycle (By similarity).
- Gene Name:
- CTNNB1
- Uniprot ID:
- P35222
- Molecular Weight:
- 85495.94 Da
- General Function:
- Oxidoreductase activity, acting on a sulfur group of donors
- Specific Function:
- The exact function is not known. Can catalyze the reduction of a variety of substrates like dimethyl sulfoxide, trimethylamine N-oxide, phenylmethyl sulfoxide and L-methionine sulfoxide. Cannot reduce cyclic N-oxides. Shows no activity as sulfite oxidase.
- Gene Name:
- yedY
- Uniprot ID:
- Q8XB74
- Molecular Weight:
- 37356.555 Da
- General Function:
- Nadp binding
- Specific Function:
- Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis.
- Gene Name:
- folA
- Uniprot ID:
- P0ABQ4
- Molecular Weight:
- 17999.21 Da
From T3DB