Homoserine Lactone
Identification
- Name
- Homoserine Lactone
- Accession Number
- DB02624
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 101.1039
Monoisotopic: 101.047678473 - Chemical Formula
- C4H7NO2
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism USodium/hydrogen exchanger 1 Not Available Humans - 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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 alpha amino acid esters. These are ester derivatives of alpha amino acids.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acid esters
- Alternative Parents
- Gamma butyrolactones / Tetrahydrofurans / Carboxylic acid esters / Oxacyclic compounds / Monocarboxylic acids and derivatives / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic heteromonocyclic compound / Alpha-amino acid ester / Amine / Carbonyl group / Carboxylic acid ester / Gamma butyrolactone / Hydrocarbon derivative / Lactone / Monocarboxylic acid or derivatives / Organic nitrogen compound
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- homoserine lactone (CHEBI:30657)
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 1192-20-7
- InChI Key
- QJPWUUJVYOJNMH-GSVOUGTGSA-N
- InChI
- InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m1/s1
- IUPAC Name
- (3R)-3-aminooxolan-2-one
- SMILES
- N[C@@H]1CCOC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 7057884
- PubChem Substance
- 46507409
- ChemSpider
- 5414289
- ChEBI
- 30657
- ZINC
- ZINC000034781669
- PDBe Ligand
- HSL
- Wikipedia
- N-Acyl_homoserine_lactone
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 695.0 mg/mL ALOGPS logP -1.4 ALOGPS logP -0.9 ChemAxon logS 0.84 ALOGPS pKa (Strongest Basic) 7.33 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 2 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 52.32 Å2 ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 23.41 m3·mol-1 ChemAxon Polarizability 9.47 Å3 ChemAxon Number of Rings 1 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 + 0.9863 Blood Brain Barrier + 0.942 Caco-2 permeable - 0.5082 P-glycoprotein substrate Non-substrate 0.862 P-glycoprotein inhibitor I Non-inhibitor 0.9325 P-glycoprotein inhibitor II Non-inhibitor 0.9886 Renal organic cation transporter Non-inhibitor 0.8123 CYP450 2C9 substrate Non-substrate 0.7954 CYP450 2D6 substrate Non-substrate 0.7901 CYP450 3A4 substrate Non-substrate 0.6284 CYP450 1A2 substrate Non-inhibitor 0.8081 CYP450 2C9 inhibitor Non-inhibitor 0.9371 CYP450 2D6 inhibitor Non-inhibitor 0.9468 CYP450 2C19 inhibitor Non-inhibitor 0.9001 CYP450 3A4 inhibitor Non-inhibitor 0.9663 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9695 Ames test Non AMES toxic 0.798 Carcinogenicity Non-carcinogens 0.9569 Biodegradation Ready biodegradable 0.9537 Rat acute toxicity 1.8793 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9434 hERG inhibition (predictor II) Non-inhibitor 0.9796
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
Targets
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Solute:proton antiporter activity
- Specific Function
- Involved in pH regulation to eliminate acids generated by active metabolism or to counter adverse environmental conditions. Major proton extruding system driven by the inward sodium ion chemical gr...
- Gene Name
- SLC9A1
- Uniprot ID
- P19634
- Uniprot Name
- Sodium/hydrogen exchanger 1
- Molecular Weight
- 90762.13 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
Drug created on June 13, 2005 07:24 / Updated on August 01, 2020 07:44