COCOYL SARCOSINE
General Information
| Mainterm | COCOYL SARCOSINE |
| CAS Reg.No.(or other ID) | 68411-97-2 |
| Regnum |
178.3125 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 1088 |
| IUPAC Name | 2-(methylamino)acetic acid |
| InChI | InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) |
| InChI Key | FSYKKLYZXJSNPZ-UHFFFAOYSA-N |
| Canonical SMILES | CNCC(=O)O |
| Molecular Formula | C3H7NO2 |
| Wikipedia | sarcosine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 89.094 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 52.8 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B C M 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 C A A A A A D B g A Q C C A L A A g A I A A C Q C A A A A A A A A A A A A I C I A A A C A A A A A C A A A A A A A A A Q 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 | 49.3 |
| Monoisotopic Mass | 89.048 |
| Exact Mass | 89.048 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.6472 |
| Human Intestinal Absorption | HIA+ | 0.9639 |
| Caco-2 Permeability | Caco2- | 0.6885 |
| P-glycoprotein Substrate | Non-substrate | 0.6168 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9641 |
| Non-inhibitor | 0.9601 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9368 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6161 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8096 |
| CYP450 2D6 Substrate | Non-substrate | 0.8493 |
| CYP450 3A4 Substrate | Non-substrate | 0.7701 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9394 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9667 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9675 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9650 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9724 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9937 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8920 |
| Non-inhibitor | 0.9554 | |
| AMES Toxicity | Non AMES toxic | 0.9577 |
| Carcinogens | Non-carcinogens | 0.7395 |
| Fish Toxicity | Low FHMT | 0.7890 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9875 |
| Honey Bee Toxicity | Low HBT | 0.5847 |
| Biodegradation | Ready biodegradable | 0.9503 |
| Acute Oral Toxicity | III | 0.7123 |
| Carcinogenicity (Three-class) | Non-required | 0.6840 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.9316 | LogS |
| Caco-2 Permeability | 0.5510 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5219 | LD50, mol/kg |
| Fish Toxicity | 3.1744 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.7202 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Alpha amino acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-amino acid - Amino acid - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Amine - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). |
From ClassyFire