BUTYRAMIDE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | BUTYRAMIDE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 541-35-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10927 |
| IUPAC Name | butanamide |
| InChI | InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6) |
| InChI Key | DNSISZSEWVHGLH-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)N |
| Molecular Formula | C4H9NO |
| Wikipedia | butanamide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 87.122 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 51.5 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i 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 H g A Q A A A A C A C B g A A C A A B A A A A I A A E Q E A A A A A A A A A A A A A E A A A A A A B A A g A A A 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 = = |
| Topological Polar Surface Area | 43.1 |
| Monoisotopic Mass | 87.068 |
| Exact Mass | 87.068 |
| 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 | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9972 |
| Human Intestinal Absorption | HIA+ | 0.9975 |
| Caco-2 Permeability | Caco2+ | 0.7128 |
| P-glycoprotein Substrate | Non-substrate | 0.7803 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8653 |
| Non-inhibitor | 0.9899 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9183 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5593 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8537 |
| CYP450 2D6 Substrate | Non-substrate | 0.7192 |
| CYP450 3A4 Substrate | Non-substrate | 0.6775 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5418 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8617 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8934 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8688 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9122 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8974 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9826 |
| Non-inhibitor | 0.9531 | |
| AMES Toxicity | Non AMES toxic | 0.9364 |
| Carcinogens | Non-carcinogens | 0.6692 |
| Fish Toxicity | Low FHMT | 0.9550 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9653 |
| Honey Bee Toxicity | Low HBT | 0.6419 |
| Biodegradation | Ready biodegradable | 0.8396 |
| Acute Oral Toxicity | III | 0.5962 |
| Carcinogenicity (Three-class) | Non-required | 0.6440 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.2003 | LogS |
| Caco-2 Permeability | 1.2746 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0858 | LD50, mol/kg |
| Fish Toxicity | 2.6571 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6685 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty amides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty amides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty amide - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - 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 fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine. |
From ClassyFire
Targets
- General Function:
- Kinase activity
- Specific Function:
- Negatively regulates the expression of the aliphatic amidase operon. AmiC functions by inhibiting the action of AmiR at the protein level. It exhibits protein kinase activity.
- Gene Name:
- amiC
- Uniprot ID:
- P27017
- Molecular Weight:
- 42806.69 Da
From T3DB