HYDROXYETHYLUREA
General Information
| Mainterm | HYDROXYETHYLUREA |
| CAS Reg.No.(or other ID) | 1320-51-0 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 73984 |
| IUPAC Name | 2-hydroxyethylurea |
| InChI | InChI=1S/C3H8N2O2/c4-3(7)5-1-2-6/h6H,1-2H2,(H3,4,5,7) |
| InChI Key | CLAHOZSYMRNIPY-UHFFFAOYSA-N |
| Canonical SMILES | C(CO)NC(=O)N |
| Molecular Formula | C3H8N2O2 |
| Wikipedia | hydroxyethyl urea |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 104.109 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 64.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 H g A Q C A A A A A D h g A Y B A A L A A g A I A A A A E A A A A A A A A A A A A I A I A A C C E A A A A A A A A A A A F g I Q 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 | 75.4 |
| Monoisotopic Mass | 104.059 |
| Exact Mass | 104.059 |
| XLogP3 | None |
| XLogP3-AA | -1.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8576 |
| Human Intestinal Absorption | HIA+ | 0.8279 |
| Caco-2 Permeability | Caco2- | 0.7150 |
| P-glycoprotein Substrate | Non-substrate | 0.6011 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9691 |
| Non-inhibitor | 0.9872 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8871 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4704 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7667 |
| CYP450 2D6 Substrate | Non-substrate | 0.7429 |
| CYP450 3A4 Substrate | Non-substrate | 0.8030 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8892 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8445 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9606 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8857 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8441 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9688 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9345 |
| Non-inhibitor | 0.9427 | |
| AMES Toxicity | Non AMES toxic | 0.5540 |
| Carcinogens | Non-carcinogens | 0.8877 |
| Fish Toxicity | Low FHMT | 0.9772 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9767 |
| Honey Bee Toxicity | Low HBT | 0.7504 |
| Biodegradation | Ready biodegradable | 0.8644 |
| Acute Oral Toxicity | III | 0.5750 |
| Carcinogenicity (Three-class) | Non-required | 0.6791 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6629 | LogS |
| Caco-2 Permeability | 0.5040 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4478 | LD50, mol/kg |
| Fish Toxicity | 2.9811 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8219 | 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 - Alkanolamine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - 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