Identification
- Generic Name
- S-Acetyl-Cysteine
- DrugBank Accession Number
- DB02039
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for S-Acetyl-Cysteine (DB02039)
- Weight
- Average: 163.195
Monoisotopic: 163.030313849 - Chemical Formula
- C5H9NO3S
- 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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHistone acetyltransferase KAT5 Not Available Humans UAcetyl-CoA acetyltransferase Not Available Zoogloea ramigera U3-oxoacyl-[acyl-carrier-protein] synthase 3 Not Available Escherichia coli (strain K12) U3-hydroxy-3-methylglutaryl CoA synthase Not Available Staphylococcus aureus (strain MW2) - 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
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- SSR768695G
- CAS number
- Not Available
- InChI Key
- XCIRMLHOFVDUDP-BYPYZUCNSA-N
- InChI
- InChI=1S/C5H9NO3S/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
- IUPAC Name
- (2R)-3-(acetylsulfanyl)-2-aminopropanoic acid
- SMILES
- [H][C@](N)(CSC(C)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1dm3 / 1hnh / 1m4s / 1mja / 1nl7 / 1qfl / 1xpk / 1xpl / 1xpm / 2bv5 … show 30 more
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 23.2 mg/mL ALOGPS logP -2.3 ALOGPS logP -2.9 Chemaxon logS -0.85 ALOGPS pKa (Strongest Acidic) 1.89 Chemaxon pKa (Strongest Basic) 8.29 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 4 Chemaxon Refractivity 37.69 m3·mol-1 Chemaxon Polarizability 15.46 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 + 0.9784 Blood Brain Barrier + 0.5638 Caco-2 permeable - 0.8066 P-glycoprotein substrate Non-substrate 0.6547 P-glycoprotein inhibitor I Non-inhibitor 0.9845 P-glycoprotein inhibitor II Non-inhibitor 0.9968 Renal organic cation transporter Non-inhibitor 0.9487 CYP450 2C9 substrate Non-substrate 0.7705 CYP450 2D6 substrate Non-substrate 0.8185 CYP450 3A4 substrate Non-substrate 0.8008 CYP450 1A2 substrate Non-inhibitor 0.8766 CYP450 2C9 inhibitor Non-inhibitor 0.9486 CYP450 2D6 inhibitor Non-inhibitor 0.964 CYP450 2C19 inhibitor Non-inhibitor 0.9624 CYP450 3A4 inhibitor Non-inhibitor 0.9555 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9965 Ames test Non AMES toxic 0.767 Carcinogenicity Non-carcinogens 0.8353 Biodegradation Ready biodegradable 0.6268 Rat acute toxicity 1.6062 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9954 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 splash10-0006-9100000000-3a11ee71c9d6f8979044 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9800000000-86102d1751874f502835 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-4900000000-d08de8b2aec524600df9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-6bf354be42c1ce8b7c58 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00ec-9100000000-be80dd792f6645f523de Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-9000000000-b0466acfadf470ac3b15 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00dl-9000000000-1f1f41a5af3313ab2253 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 128.01695 predictedDeepCCS 1.0 (2019) [M+H]+ 130.82149 predictedDeepCCS 1.0 (2019) [M+Na]+ 140.35164 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transcription coactivator activity
- Specific Function
- Catalytic subunit of the NuA4 histone acetyltransferase complex which is involved in transcriptional activation of select genes principally by acetylation of nucleosomal histones H4 and H2A. This m...
- Gene Name
- KAT5
- Uniprot ID
- Q92993
- Uniprot Name
- Histone acetyltransferase KAT5
- Molecular Weight
- 58581.45 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. [Article]
- 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. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Zoogloea ramigera
- Pharmacological action
- Unknown
- General Function
- Acetyl-coa c-acetyltransferase activity
- Specific Function
- Not Available
- Gene Name
- phbA
- Uniprot ID
- P07097
- Uniprot Name
- Acetyl-CoA acetyltransferase
- Molecular Weight
- 40472.955 Da
References
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Beta-ketoacyl-acyl-carrier-protein synthase iii activity
- Specific Function
- Catalyzes the condensation reaction of fatty acid synthesis by the addition to an acyl acceptor of two carbons from malonyl-ACP. Catalyzes the first condensation reaction which initiates fatty acid...
- Gene Name
- fabH
- Uniprot ID
- P0A6R0
- Uniprot Name
- 3-oxoacyl-[acyl-carrier-protein] synthase 3
- Molecular Weight
- 33514.78 Da
References
- Kind
- Protein
- Organism
- Staphylococcus aureus (strain MW2)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Hydroxymethylglutaryl-coa synthase activity
- Gene Name
- mvaS
- Uniprot ID
- A0A0H3K1U2
- Uniprot Name
- 3-hydroxy-3-methylglutaryl CoA synthase
- Molecular Weight
- 43205.095 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52