Identification
NameS-Acetyl-Cysteine
Accession NumberDB02039  (EXPT02873)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 163.195
Monoisotopic: 163.030313849
Chemical FormulaC5H9NO3S
InChI KeyXCIRMLHOFVDUDP-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Histone acetyltransferase KAT5ProteinunknownNot AvailableHumanQ92993 details
Acetyl-CoA acetyltransferaseProteinunknownNot AvailableZoogloea ramigeraP07097 details
3-oxoacyl-[acyl-carrier-protein] synthase 3ProteinunknownNot AvailableEscherichia coli (strain K12)P0A6R0 details
3-hydroxy-3-methylglutaryl CoA synthaseProteinunknownNot AvailableStaphylococcus aureus (strain MW2)A0A0H3K1U2 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
SpectraNot Available
Taxonomy
ClassificationNot 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 modification may both alter nucleosome-DNA interactions and promote interaction of the modified histones with other proteins which positively regulate transcription. This complex may be required for th...
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 synthesis and may therefore play a role in governing the total rate of fatty acid production. Possesses both acetoacetyl-ACP synthase and acetyl transacylase activities. Has some substrate specificit...
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 July 18, 2017 17:05