LACTIC ACID
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
Food Additives Approved by European Union:
General Information
| Mainterm | LACTIC ACID |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 50-21-5 |
| Regnum |
178.1010 150.141 150.161 172.814 133.124 133.178 133.179 133.123 133.169 133.173 133.129 184.1061 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 612 |
| IUPAC Name | 2-hydroxypropanoic acid |
| InChI | InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) |
| InChI Key | JVTAAEKCZFNVCJ-UHFFFAOYSA-N |
| Canonical SMILES | CC(C(=O)O)O |
| Molecular Formula | C3H6O3 |
| Wikipedia | DL-lactic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 90.078 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 59.1 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A 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 G g A A C A A A C B S g g A I C C A A A A g A I A A C Q C A I A A A A A A A A A A A F A A A A B E A A A A A A A Q A A A A A A B 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 | 57.5 |
| Monoisotopic Mass | 90.032 |
| Exact Mass | 90.032 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.7000 |
| Human Intestinal Absorption | HIA+ | 0.9487 |
| Caco-2 Permeability | Caco2- | 0.8957 |
| P-glycoprotein Substrate | Non-substrate | 0.7355 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9794 |
| Non-inhibitor | 0.9847 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9580 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8221 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8170 |
| CYP450 2D6 Substrate | Non-substrate | 0.9323 |
| CYP450 3A4 Substrate | Non-substrate | 0.7699 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9677 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8844 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9757 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9797 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9814 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9840 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9911 |
| Non-inhibitor | 0.9649 | |
| AMES Toxicity | Non AMES toxic | 0.9407 |
| Carcinogens | Non-carcinogens | 0.5587 |
| Fish Toxicity | Low FHMT | 0.6022 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9561 |
| Honey Bee Toxicity | High HBT | 0.6816 |
| Biodegradation | Ready biodegradable | 0.8464 |
| Acute Oral Toxicity | III | 0.8644 |
| Carcinogenicity (Three-class) | Non-required | 0.7436 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.5078 | LogS |
| Caco-2 Permeability | 0.1668 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3737 | LD50, mol/kg |
| Fish Toxicity | 3.4535 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.6100 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Hydroxy acids and derivatives |
| Subclass | Alpha hydroxy acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alpha hydroxy acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-hydroxy acid - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon. |
From ClassyFire
Targets
- General Function:
- Transcriptional repressor activity, bacterial-type rna polymerase core promoter proximal region sequence-specific binding
- Specific Function:
- Oxidizes proline to glutamate for use as a carbon and nitrogen source and also function as a transcriptional repressor of the put operon.
- Gene Name:
- putA
- Uniprot ID:
- P09546
- Molecular Weight:
- 143813.665 Da
- General Function:
- Oxidoreductase activity
- Uniprot ID:
- Q9RW27
- Molecular Weight:
- 21890.23 Da
From T3DB