Butanoic acid, 3-hydroxy-, (3R)-
General Information
| Mainterm | Butanoic acid, 3-hydroxy-, (3R)- |
| CAS Reg.No.(or other ID) | 300-85-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 441 |
| IUPAC Name | 3-hydroxybutanoic acid |
| InChI | InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) |
| InChI Key | WHBMMWSBFZVSSR-UHFFFAOYSA-N |
| Canonical SMILES | CC(CC(=O)O)O |
| Molecular Formula | C4H8O3 |
| Wikipedia | (+/-)3-hydroxybutyric acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 104.105 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 69.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 A A A A A A A A A A A A E A A A A A E B Q A A A A A Q A A F 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 | 57.5 |
| Monoisotopic Mass | 104.047 |
| Exact Mass | 104.047 |
| XLogP3 | None |
| XLogP3-AA | -0.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.8573 |
| Human Intestinal Absorption | HIA+ | 0.9658 |
| Caco-2 Permeability | Caco2- | 0.5847 |
| P-glycoprotein Substrate | Non-substrate | 0.7126 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9616 |
| Non-inhibitor | 0.9606 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9582 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7123 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7994 |
| CYP450 2D6 Substrate | Non-substrate | 0.9054 |
| CYP450 3A4 Substrate | Non-substrate | 0.7622 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9100 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9485 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9593 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9324 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9391 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9705 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9746 |
| Non-inhibitor | 0.9740 | |
| AMES Toxicity | Non AMES toxic | 0.9469 |
| Carcinogens | Non-carcinogens | 0.5114 |
| Fish Toxicity | Low FHMT | 0.7231 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9723 |
| Honey Bee Toxicity | High HBT | 0.7023 |
| Biodegradation | Ready biodegradable | 0.8972 |
| Acute Oral Toxicity | III | 0.7730 |
| Carcinogenicity (Three-class) | Non-required | 0.7425 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.3609 | LogS |
| Caco-2 Permeability | 0.3769 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3144 | LD50, mol/kg |
| Fish Toxicity | 3.0262 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.5234 | 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 | Short-chain hydroxy acid - Beta-hydroxy acid - Fatty 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 beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. |
From ClassyFire