DIMETHYLOLPROPIONIC ACID
General Information
| Mainterm | DIMETHYLOLPROPIONIC ACID |
| CAS Reg.No.(or other ID) | 4767-03-7 |
| Regnum |
175.105 176.170 178.3725 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 78501 |
| IUPAC Name | 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid |
| InChI | InChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9) |
| InChI Key | PTBDIHRZYDMNKB-UHFFFAOYSA-N |
| Canonical SMILES | CC(CO)(CO)C(=O)O |
| Molecular Formula | C5H10O4 |
| Wikipedia | dimethylolpropionic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.131 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 106.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g O 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 D g C g g A I C C A A A A g A I A A C Q C A A A A A A A A A A A A A E A A A A A E A Q A A A A A Q A A B 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 = = |
| Topological Polar Surface Area | 77.8 |
| Monoisotopic Mass | 134.058 |
| Exact Mass | 134.058 |
| XLogP3 | None |
| XLogP3-AA | -1.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.8331 |
| Human Intestinal Absorption | HIA+ | 0.8898 |
| Caco-2 Permeability | Caco2- | 0.6456 |
| P-glycoprotein Substrate | Non-substrate | 0.6504 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9763 |
| Non-inhibitor | 0.9407 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9342 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6415 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8169 |
| CYP450 2D6 Substrate | Non-substrate | 0.8998 |
| CYP450 3A4 Substrate | Non-substrate | 0.7489 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8751 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9134 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9494 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9243 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9386 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9723 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9913 |
| Non-inhibitor | 0.9729 | |
| AMES Toxicity | Non AMES toxic | 0.9428 |
| Carcinogens | Non-carcinogens | 0.6075 |
| Fish Toxicity | Low FHMT | 0.7235 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9732 |
| Honey Bee Toxicity | High HBT | 0.6977 |
| Biodegradation | Not ready biodegradable | 0.5402 |
| Acute Oral Toxicity | III | 0.5739 |
| Carcinogenicity (Three-class) | Non-required | 0.6386 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.1969 | LogS |
| Caco-2 Permeability | 0.3507 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.1465 | LD50, mol/kg |
| Fish Toxicity | 2.8459 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1597 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Hydroxy acids and derivatives |
| Subclass | Beta hydroxy acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Beta hydroxy acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Beta-hydroxy acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. |
From ClassyFire