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Identification
NameS-Hydroxycysteine
Accession NumberDB01915  (DB03398, EXPT01035)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 137.158
Monoisotopic: 137.014663785
Chemical FormulaC3H7NO3S
InChI KeyInChIKey=FXIRVRPOOYSARH-REOHCLBHSA-N
InChI
InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
IUPAC Name
(2R)-2-amino-3-(hydroxysulfanyl)propanoic acid
SMILES
N[C@@H](CSO)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 parentsSulfenic Acids; Polyamines; Enolates; Carboxylic Acids; Monoalkylamines
Substituentssulfenic acid; polyamine; enolate; carboxylic acid; sulfenic acid derivative; 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 + 0.8453
Blood Brain Barrier + 0.5259
Caco-2 permeable - 0.6772
P-glycoprotein substrate Non-substrate 0.851
P-glycoprotein inhibitor I Non-inhibitor 0.9663
P-glycoprotein inhibitor II Non-inhibitor 1.0
Renal organic cation transporter Non-inhibitor 0.9559
CYP450 2C9 substrate Non-substrate 0.8657
CYP450 2D6 substrate Non-substrate 0.8234
CYP450 3A4 substrate Non-substrate 0.7518
CYP450 1A2 substrate Non-inhibitor 0.9113
CYP450 2C9 substrate Non-inhibitor 0.9226
CYP450 2D6 substrate Non-inhibitor 0.9312
CYP450 2C19 substrate Non-inhibitor 0.9253
CYP450 3A4 substrate Non-inhibitor 0.9184
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9899
Ames test AMES toxic 0.5133
Carcinogenicity Non-carcinogens 0.7528
Biodegradation Ready biodegradable 0.8925
Rat acute toxicity 1.9007 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9754
hERG inhibition (predictor II) Non-inhibitor 0.9547
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.42e+02 g/lALOGPS
logP-3.1ALOGPS
logP-3.2ChemAxon
logS0.4ALOGPS
pKa (strongest acidic)1.87ChemAxon
pKa (strongest basic)8.69ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count3ChemAxon
polar surface area83.55ChemAxon
rotatable bond count3ChemAxon
refractivity30ChemAxon
polarizability12.41ChemAxon
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 Compound165339
PubChem Substance46507482
ChemSpider2761695
HETCSO
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Complement C3

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Complement C3 P01024 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. Azurin

Kind: protein

Organism: Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)

Pharmacological action: unknown

Components

Name UniProt ID Details
Azurin P00282 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. Glutathione S-transferase P

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glutathione S-transferase P P09211 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. Acetyl-CoA acetyltransferase, cytosolic

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Acetyl-CoA acetyltransferase, cytosolic Q9BWD1 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

5. Glutathione S-transferase A1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glutathione S-transferase A1 P08263 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

6. Myelin P2 protein

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Myelin P2 protein P02689 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

7. 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

8. Subtilisin BPN'

Kind: protein

Organism: Bacillus amyloliquefaciens

Pharmacological action: unknown

Components

Name UniProt ID Details
Subtilisin BPN' P00782 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

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:16