ACETAMIDE
General Information
Mainterm | ACETAMIDE |
Doc Type | EAF |
CAS Reg.No.(or other ID) | 60-35-5 |
Regnum |
From www.fda.gov
Computed Descriptors
Download SDF2D Structure | |
CID | 178 |
IUPAC Name | acetamide |
InChI | InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) |
InChI Key | DLFVBJFMPXGRIB-UHFFFAOYSA-N |
Canonical SMILES | CC(=O)N |
Molecular Formula | C2H5NO |
Wikipedia | acetamide |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 59.068 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 1 |
Rotatable Bond Count | 0 |
Complexity | 33.0 |
CACTVS Substructure Key Fingerprint | A A A D c Y B 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 H g A Q A A A A A 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 A A A A A A A A A A A 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 | 59.037 |
Exact Mass | 59.037 |
XLogP3 | None |
XLogP3-AA | -0.9 |
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+ | 0.9963 |
Human Intestinal Absorption | HIA+ | 0.9927 |
Caco-2 Permeability | Caco2+ | 0.7518 |
P-glycoprotein Substrate | Non-substrate | 0.8939 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.9777 |
Non-inhibitor | 0.9941 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.9393 |
Distribution | ||
Subcellular localization | Lysosome | 0.6943 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8236 |
CYP450 2D6 Substrate | Non-substrate | 0.8788 |
CYP450 3A4 Substrate | Non-substrate | 0.7426 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.9458 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.9521 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9761 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.9726 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9828 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9760 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9936 |
Non-inhibitor | 0.9823 | |
AMES Toxicity | Non AMES toxic | 0.9368 |
Carcinogens | Non-carcinogens | 0.5625 |
Fish Toxicity | Low FHMT | 0.9622 |
Tetrahymena Pyriformis Toxicity | Low TPT | 0.9770 |
Honey Bee Toxicity | Low HBT | 0.5356 |
Biodegradation | Ready biodegradable | 0.8094 |
Acute Oral Toxicity | IV | 0.5126 |
Carcinogenicity (Three-class) | Non-required | 0.4125 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | 1.5176 | LogS |
Caco-2 Permeability | 1.2751 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 1.0771 | LD50, mol/kg |
Fish Toxicity | 3.2563 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | -1.1131 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
Route of Exposure | |
---|---|
Mechanism of Toxicity | |
Metabolism | |
Toxicity Values | |
Lethal Dose | |
Carcinogenicity (IARC Classification) | 2B, possibly carcinogenic to humans. |
Minimum Risk Level | |
Health Effects | |
Treatment | |
Reference |
|
From T3DB
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 - 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
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Responsible for the deacetylation of lysine residues on the N-terminal part of the core histones (H2A, H2B, H3 and H4). Histone deacetylation gives a tag for epigenetic repression and plays an important role in transcriptional regulation, cell cycle progression and developmental events. Histone deacetylases act via the formation of large multiprotein complexes (By similarity). Plays a central role in microtubule-dependent cell motility via deacetylation of tubulin. Involved in the MTA1-mediated epigenetic regulation of ESR1 expression in breast cancer.In addition to its protein deacetylase activity, plays a key role in the degradation of misfolded proteins: when misfolded proteins are too abundant to be degraded by the chaperone refolding system and the ubiquitin-proteasome, mediates the transport of misfolded proteins to a cytoplasmic juxtanuclear structure called aggresome. Probably acts as an adapter that recognizes polyubiquitinated misfolded proteins and target them to the aggresome, facilitating their clearance by autophagy.
- Gene Name:
- HDAC6
- Uniprot ID:
- Q9UBN7
- Molecular Weight:
- 131418.19 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- 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