S-Acetyl-Cysteine

Identification

Name
S-Acetyl-Cysteine
Accession Number
DB02039  (EXPT02873)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 163.195
Monoisotopic: 163.030313849
Chemical Formula
C5H9NO3S
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][[email protected]](N)(CSC(C)=O)C(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHistone acetyltransferase KAT5Not AvailableHuman
UAcetyl-CoA acetyltransferaseNot AvailableZoogloea ramigera
U3-oxoacyl-[acyl-carrier-protein] synthase 3Not AvailableEscherichia coli (strain K12)
U3-hydroxy-3-methylglutaryl CoA synthaseNot AvailableStaphylococcus 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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
10130120
PubChem Substance
46505017
ChemSpider
8305638
HET
SCY
PDB Entries
1dm3 / 1hnh / 1m4s / 1mja / 1nl7 / 1qfl / 1xpk / 1xpl / 1xpm / 2bv5
show 19 more

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility23.2 mg/mLALOGPS
logP-2.3ALOGPS
logP-2.9ChemAxon
logS-0.85ALOGPS
pKa (Strongest Acidic)1.89ChemAxon
pKa (Strongest Basic)8.29ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.69 m3·mol-1ChemAxon
Polarizability15.46 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9784
Blood Brain Barrier+0.5638
Caco-2 permeable-0.8066
P-glycoprotein substrateNon-substrate0.6547
P-glycoprotein inhibitor INon-inhibitor0.9845
P-glycoprotein inhibitor IINon-inhibitor0.9968
Renal organic cation transporterNon-inhibitor0.9487
CYP450 2C9 substrateNon-substrate0.7705
CYP450 2D6 substrateNon-substrate0.8185
CYP450 3A4 substrateNon-substrate0.8008
CYP450 1A2 substrateNon-inhibitor0.8766
CYP450 2C9 inhibitorNon-inhibitor0.9486
CYP450 2D6 inhibitorNon-inhibitor0.964
CYP450 2C19 inhibitorNon-inhibitor0.9624
CYP450 3A4 inhibitorNon-inhibitor0.9555
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9965
Ames testNon AMES toxic0.767
CarcinogenicityNon-carcinogens0.8353
BiodegradationReady biodegradable0.6268
Rat acute toxicity1.6062 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9954
hERG inhibition (predictor II)Non-inhibitor0.9796
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Human
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
  1. 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]
  2. 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]
  3. 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. [PubMed:10592235]
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
  1. 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]
  2. 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]
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
  1. 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]
  2. 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]
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 on June 13, 2005 07:24 / Updated on December 01, 2017 14:52