Identification
- Generic Name
- Beta-Hydroxyleucine
- DrugBank Accession Number
- DB02978
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Beta-Hydroxyleucine (DB02978)
- Weight
- Average: 147.1723
Monoisotopic: 147.089543287 - Chemical Formula
- C6H13NO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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.Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- 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 leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Leucine and derivatives
- Alternative Parents
- L-alpha-amino acids / Short-chain hydroxy acids and derivatives / Beta hydroxy acids and derivatives / Hydroxy fatty acids / Methyl-branched fatty acids / Secondary alcohols / Amino acids / Carboxylic acid salts / Carboxylic acids / Monocarboxylic acids and derivatives show 7 more
- Substituents
- Alcohol / Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Beta-hydroxy acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid salt show 21 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZAYJDMWJYCTABM-WHFBIAKZSA-N
- InChI
- InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5-/m0/s1
- IUPAC Name
- (2S,3S)-2-amino-3-hydroxy-4-methylpentanoic acid
- SMILES
- CC(C)[C@H](O)[C@H](N)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6994741
- PubChem Substance
- 46505899
- ChemSpider
- 5362730
- ZINC
- ZINC000001715386
- PDBe Ligand
- HLU
- PDB Entries
- 1rov / 5mz2 / 5n9z / 6ftl
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 217.0 mg/mL ALOGPS logP -2.5 ALOGPS logP -2.6 Chemaxon logS 0.17 ALOGPS pKa (Strongest Acidic) 2.44 Chemaxon pKa (Strongest Basic) 8.99 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 83.55 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 35.46 m3·mol-1 Chemaxon Polarizability 15.05 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 + 0.942 Blood Brain Barrier - 0.6588 Caco-2 permeable - 0.8737 P-glycoprotein substrate Non-substrate 0.7543 P-glycoprotein inhibitor I Non-inhibitor 0.9762 P-glycoprotein inhibitor II Non-inhibitor 0.9907 Renal organic cation transporter Non-inhibitor 0.9671 CYP450 2C9 substrate Non-substrate 0.8492 CYP450 2D6 substrate Non-substrate 0.877 CYP450 3A4 substrate Non-substrate 0.7386 CYP450 1A2 substrate Non-inhibitor 0.7866 CYP450 2C9 inhibitor Non-inhibitor 0.9036 CYP450 2D6 inhibitor Non-inhibitor 0.9378 CYP450 2C19 inhibitor Non-inhibitor 0.9109 CYP450 3A4 inhibitor Non-inhibitor 0.8547 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9766 Ames test Non AMES toxic 0.9372 Carcinogenicity Non-carcinogens 0.6464 Biodegradation Ready biodegradable 0.7637 Rat acute toxicity 1.5077 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9949 hERG inhibition (predictor II) Non-inhibitor 0.9793
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52