ACRYLAMIDE
General Information
| Mainterm | ACRYLAMIDE |
| CAS Reg.No.(or other ID) | 79-06-1 |
| Regnum |
175.105 175.320 172.255 173.10 173.5 176.110 176.170 176.180 177.1010 178.3520 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6579 |
| IUPAC Name | prop-2-enamide |
| InChI | InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5) |
| InChI Key | HRPVXLWXLXDGHG-UHFFFAOYSA-N |
| Canonical SMILES | C=CC(=O)N |
| Molecular Formula | C3H5NO |
| Wikipedia | Polyacrylamide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 71.079 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 57.9 |
| 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 C A C B g A A A A A B A A A C I A C F S E A C A A A A A A A A I A A A A A E A A A A A A A A A A A A A A E 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 = = |
| Topological Polar Surface Area | 43.1 |
| Monoisotopic Mass | 71.037 |
| Exact Mass | 71.037 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9960 |
| Human Intestinal Absorption | HIA+ | 0.9852 |
| Caco-2 Permeability | Caco2+ | 0.8867 |
| P-glycoprotein Substrate | Non-substrate | 0.9076 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9576 |
| Non-inhibitor | 0.9887 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9302 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5219 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8740 |
| CYP450 2D6 Substrate | Non-substrate | 0.8702 |
| CYP450 3A4 Substrate | Non-substrate | 0.7457 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8873 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8919 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9505 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9061 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9351 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9515 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9927 |
| Non-inhibitor | 0.9858 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.5534 |
| Fish Toxicity | Low FHMT | 0.6567 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9346 |
| Honey Bee Toxicity | High HBT | 0.5429 |
| Biodegradation | Ready biodegradable | 0.5626 |
| Acute Oral Toxicity | II | 0.7490 |
| Carcinogenicity (Three-class) | Danger | 0.5325 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.8974 | LogS |
| Caco-2 Permeability | 1.4340 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6160 | LD50, mol/kg |
| Fish Toxicity | 1.6674 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0194 | 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 - 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