S-Acetonylcysteine
Identification
- Name
- S-Acetonylcysteine
- Accession Number
- DB03858
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for S-Acetonylcysteine (DB03858)
- Weight
- Average: 177.221
Monoisotopic: 177.045963913 - Chemical Formula
- C6H11NO3S
- 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
- 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
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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as l-cysteine-s-conjugates. These are compounds containing L-cysteine where the thio-group is conjugated.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- L-cysteine-S-conjugates
- Alternative Parents
- L-alpha-amino acids / Ketones / Amino acids / Sulfenyl compounds / Monocarboxylic acids and derivatives / Dialkylthioethers / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines show 1 more
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Carbonyl group / Carboxylic acid / Dialkylthioether / Hydrocarbon derivative / Ketone / L-alpha-amino acid show 13 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BYMSHHJFWDLNBG-YFKPBYRVSA-N
- InChI
- InChI=1S/C6H11NO3S/c1-4(8)2-11-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1
- IUPAC Name
- (2R)-2-amino-3-[(2-oxopropyl)sulfanyl]propanoic acid
- SMILES
- CC(=O)CSC[C@H](N)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17753922
- PubChem Substance
- 46505338
- ChemSpider
- 16743921
- ZINC
- ZINC000006761318
- PDBe Ligand
- CSA
- PDB Entries
- 1dwq / 3npf / 4r0k / 5v0r / 6twb
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 14.9 mg/mL ALOGPS logP -2.1 ALOGPS logP -2.9 ChemAxon logS -1.1 ALOGPS pKa (Strongest Acidic) 2.16 ChemAxon pKa (Strongest Basic) 8.93 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 80.39 Å2 ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 42.66 m3·mol-1 ChemAxon Polarizability 17.76 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 + 0.9703 Blood Brain Barrier + 0.5747 Caco-2 permeable - 0.755 P-glycoprotein substrate Non-substrate 0.5319 P-glycoprotein inhibitor I Non-inhibitor 0.9291 P-glycoprotein inhibitor II Non-inhibitor 0.9873 Renal organic cation transporter Non-inhibitor 0.9285 CYP450 2C9 substrate Non-substrate 0.8436 CYP450 2D6 substrate Non-substrate 0.7956 CYP450 3A4 substrate Non-substrate 0.7074 CYP450 1A2 substrate Non-inhibitor 0.8503 CYP450 2C9 inhibitor Non-inhibitor 0.9466 CYP450 2D6 inhibitor Non-inhibitor 0.9294 CYP450 2C19 inhibitor Non-inhibitor 0.9278 CYP450 3A4 inhibitor Non-inhibitor 0.9453 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9924 Ames test Non AMES toxic 0.8827 Carcinogenicity Non-carcinogens 0.8601 Biodegradation Ready biodegradable 0.5386 Rat acute toxicity 1.5592 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9723 hERG inhibition (predictor II) Non-inhibitor 0.9331
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 on June 13, 2005 07:24 / Updated on June 12, 2020 10:52