FORMAMIDE
General Information
| Mainterm | FORMAMIDE |
| CAS Reg.No.(or other ID) | 75-12-7 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 713 |
| IUPAC Name | formamide |
| InChI | InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3) |
| InChI Key | ZHNUHDYFZUAESO-UHFFFAOYSA-N |
| Canonical SMILES | C(=O)N |
| Molecular Formula | CH3NO |
| Wikipedia | formamide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 45.041 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 12.3 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A C 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 F g A Q A A A A A A A A A A Y A 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 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 A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 43.1 |
| Monoisotopic Mass | 45.021 |
| Exact Mass | 45.021 |
| XLogP3 | None |
| XLogP3-AA | -0.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 3 |
| 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+ | 0.9905 |
| Human Intestinal Absorption | HIA+ | 0.9797 |
| Caco-2 Permeability | Caco2+ | 0.7203 |
| P-glycoprotein Substrate | Non-substrate | 0.9125 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9894 |
| Non-inhibitor | 0.9913 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9304 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7318 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8763 |
| CYP450 2D6 Substrate | Non-substrate | 0.8849 |
| CYP450 3A4 Substrate | Non-substrate | 0.8022 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9287 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9422 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9671 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9694 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9721 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9480 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9811 |
| Non-inhibitor | 0.9797 | |
| AMES Toxicity | Non AMES toxic | 0.9439 |
| Carcinogens | Carcinogens | 0.5343 |
| Fish Toxicity | Low FHMT | 0.9449 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9333 |
| Honey Bee Toxicity | High HBT | 0.5899 |
| Biodegradation | Ready biodegradable | 0.7551 |
| Acute Oral Toxicity | IV | 0.6237 |
| Carcinogenicity (Three-class) | Non-required | 0.5483 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 1.9225 | LogS |
| Caco-2 Permeability | 1.3961 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 0.9380 | LD50, mol/kg |
| Fish Toxicity | 2.4824 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5439 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboximidic acids and derivatives |
| Subclass | Carboximidic acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Carboximidic acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Carboximidic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). |
From ClassyFire