METHACRYLAMIDE
General Information
| Mainterm | METHACRYLAMIDE |
| CAS Reg.No.(or other ID) | 79-39-0 |
| Regnum |
177.1010 177.1630 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6595 |
| IUPAC Name | 2-methylprop-2-enamide |
| InChI | InChI=1S/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6) |
| InChI Key | FQPSGWSUVKBHSU-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)C(=O)N |
| Molecular Formula | C4H7NO |
| Wikipedia | 2-methylacrylamide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 85.106 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 85.5 |
| CACTVS Substructure Key Fingerprint | A A A D c Y 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 D A C B g A A C A A B A A A C I A g F S E A C A A A A A A A A A A A E A A E A A A A A A A Q 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 = = |
| Topological Polar Surface Area | 43.1 |
| Monoisotopic Mass | 85.053 |
| Exact Mass | 85.053 |
| XLogP3 | None |
| XLogP3-AA | 0.1 |
| 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+ | 0.9834 |
| Human Intestinal Absorption | HIA+ | 0.9884 |
| Caco-2 Permeability | Caco2+ | 0.8004 |
| P-glycoprotein Substrate | Non-substrate | 0.8373 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8958 |
| Non-inhibitor | 0.9891 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9182 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5785 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8706 |
| CYP450 2D6 Substrate | Non-substrate | 0.8685 |
| CYP450 3A4 Substrate | Non-substrate | 0.6639 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7770 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8425 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9118 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8884 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9019 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8988 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9865 |
| Non-inhibitor | 0.9771 | |
| AMES Toxicity | Non AMES toxic | 0.7838 |
| Carcinogens | Non-carcinogens | 0.5392 |
| Fish Toxicity | Low FHMT | 0.7690 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9552 |
| Honey Bee Toxicity | High HBT | 0.5984 |
| Biodegradation | Ready biodegradable | 0.7284 |
| Acute Oral Toxicity | II | 0.7615 |
| Carcinogenicity (Three-class) | Danger | 0.3532 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.4486 | LogS |
| Caco-2 Permeability | 1.3470 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2364 | LD50, mol/kg |
| Fish Toxicity | 1.8395 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4009 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Intermediate Tree Nodes | Carboxylic acid amides |
| Direct Parent | Primary carboxylic acid amides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Primary carboxylic acid amide - 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 primary carboxylic acid amides. These are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2. |
From ClassyFire