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Identification
NameS-Acetyl-Cysteine
Accession NumberDB02039  (EXPT02873)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 163.195
Monoisotopic: 163.030313849
Chemical FormulaC5H9NO3S
InChI KeyXCIRMLHOFVDUDP-SCSAIBSYSA-N
InChI
InChI=1S/C5H9NO3S/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/s1
IUPAC Name
(2S)-3-(acetylsulfanyl)-2-aminopropanoic acid
SMILES
CC(=O)SC[C@@H](N)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentAlpha Amino Acids and Derivatives
Alternative parentsThioesters; Thiocarboxylic Acid Esters; Polyamines; Carboxylic Acids; Enolates; Monoalkylamines
Substituentscarboxylic-thioester; thiocarboxylic acid ester; polyamine; thiocarboxylic acid derivative; enolate; carboxylic acid; amine; primary amine; primary aliphatic amine; organonitrogen compound
Classification descriptionThis compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Non-inhibitor 0.9486
CYP450 2D6 substrate Non-inhibitor 0.964
CYP450 2C19 substrate Non-inhibitor 0.9624
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility23.2ALOGPS
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
Polarizability15.44 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound15648760
PubChem Substance46505017
ChemSpider2600328
HETSCY
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Histone acetyltransferase KAT5

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Histone acetyltransferase KAT5 Q92993 Details

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
  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
  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

2. Acetyl-CoA acetyltransferase

Kind: protein

Organism: Zoogloea ramigera

Pharmacological action: unknown

Components

Name UniProt ID Details
Acetyl-CoA acetyltransferase P07097 Details

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
  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

3. 3-oxoacyl-[acyl-carrier-protein] synthase 3

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
3-oxoacyl-[acyl-carrier-protein] synthase 3 P0A6R0 Details

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
  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

4. 3-hydroxy-3-methylglutaryl CoA synthase

Kind: protein

Organism: Staphylococcus aureus (strain MW2)

Pharmacological action: unknown

Components

Name UniProt ID Details
3-hydroxy-3-methylglutaryl CoA synthase Q79ZY6 Details
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17