Hydracrylic acid
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Identification
- Generic Name
- Hydracrylic acid
- DrugBank Accession Number
- DB03688
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 90.0779
Monoisotopic: 90.031694058 - Chemical Formula
- C3H6O3
- Synonyms
- 3-Hydroxypropanoic acid
- 3-Hydroxypropionic acid
- beta-Hydroxypropionic acid
- β-hydroxypropionic acid
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPimelyl-[acyl-carrier protein] methyl ester esterase Not Available Escherichia coli (strain K12) - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
Pathway Category Propanoate Metabolism Metabolic Malonic Aciduria Disease Methylmalonic Aciduria Due to Cobalamin-Related Disorders Disease Malonyl-CoA Decarboxylase Deficiency Disease - Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- 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.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Hydroxy acids and derivatives
- Sub Class
- Beta hydroxy acids and derivatives
- Direct Parent
- Beta hydroxy acids and derivatives
- Alternative Parents
- Monocarboxylic acids and derivatives / Carboxylic acids / Primary alcohols / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alcohol / Aliphatic acyclic compound / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- 3-hydroxy monocarboxylic acid, omega-hydroxy fatty acid (CHEBI:33404)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- C4ZF6XLD2X
- CAS number
- 503-66-2
- InChI Key
- ALRHLSYJTWAHJZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)
- IUPAC Name
- 3-hydroxypropanoic acid
- SMILES
- OCCC(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000700
- KEGG Compound
- C01013
- PubChem Compound
- 68152
- PubChem Substance
- 46508403
- ChemSpider
- 61460
- ChEBI
- 33404
- ChEMBL
- CHEMBL1205969
- ZINC
- ZINC000000895452
- PDBe Ligand
- 3OH
- Wikipedia
- 3-Hydroxypropionic_acid
- PDB Entries
- 1m33 / 3s8h / 5y8o / 5y8p / 6xb9 / 7ms1 / 7ms3 / 7ms8 / 7ms9
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 647.0 mg/mL ALOGPS logP -0.95 ALOGPS logP -0.8 Chemaxon logS 0.86 ALOGPS pKa (Strongest Acidic) 4.2 Chemaxon pKa (Strongest Basic) -2.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 19.05 m3·mol-1 Chemaxon Polarizability 8.15 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9305 Blood Brain Barrier + 0.818 Caco-2 permeable - 0.5772 P-glycoprotein substrate Non-substrate 0.7849 P-glycoprotein inhibitor I Non-inhibitor 0.9723 P-glycoprotein inhibitor II Non-inhibitor 0.9707 Renal organic cation transporter Non-inhibitor 0.9256 CYP450 2C9 substrate Non-substrate 0.8478 CYP450 2D6 substrate Non-substrate 0.9004 CYP450 3A4 substrate Non-substrate 0.7941 CYP450 1A2 substrate Non-inhibitor 0.8297 CYP450 2C9 inhibitor Non-inhibitor 0.9443 CYP450 2D6 inhibitor Non-inhibitor 0.9582 CYP450 2C19 inhibitor Non-inhibitor 0.95 CYP450 3A4 inhibitor Non-inhibitor 0.9343 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9779 Ames test Non AMES toxic 0.9211 Carcinogenicity Non-carcinogens 0.7613 Biodegradation Ready biodegradable 0.9714 Rat acute toxicity 1.5815 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9709 hERG inhibition (predictor II) Non-inhibitor 0.9625
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 109.3003215 predictedDarkChem Lite v0.1.0 [M-H]- 109.3367215 predictedDarkChem Lite v0.1.0 [M-H]- 109.3057215 predictedDarkChem Lite v0.1.0 [M-H]- 129.52148 predictedDeepCCS 1.0 (2019) [M+H]+ 110.8528215 predictedDarkChem Lite v0.1.0 [M+H]+ 108.0632215 predictedDarkChem Lite v0.1.0 [M+H]+ 110.7951215 predictedDarkChem Lite v0.1.0 [M+H]+ 132.31895 predictedDeepCCS 1.0 (2019) [M+Na]+ 108.7876215 predictedDarkChem Lite v0.1.0 [M+Na]+ 108.8213215 predictedDarkChem Lite v0.1.0 [M+Na]+ 108.7862215 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.5411 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Pimelyl-[acyl-carrier protein] methyl ester esterase activity
- Specific Function
- The physiological role of BioH is to remove the methyl group introduced by BioC when the pimeloyl moiety is complete. It allows to synthesize pimeloyl-ACP via the fatty acid synthetic pathway throu...
- Gene Name
- bioH
- Uniprot ID
- P13001
- Uniprot Name
- Pimeloyl-[acyl-carrier protein] methyl ester esterase
- Molecular Weight
- 28504.785 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52