Hydroxyethylcysteine

Identification

Name
Hydroxyethylcysteine
Accession Number
DB02413
Description
Not Available
Type
Small Molecule
Groups
Experimental
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Structure
Thumb
Weight
Average: 165.211
Monoisotopic: 165.045963913
Chemical Formula
C5H11NO3S
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGag-Pro-Pol polyproteinNot AvailableRSV-SRA
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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as l-cysteine-s-conjugates. These are compounds containing L-cysteine where the thio-group is conjugated.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
L-cysteine-S-conjugates
Alternative Parents
L-alpha-amino acids / Amino acids / Sulfenyl compounds / Monocarboxylic acids and derivatives / Dialkylthioethers / Carboxylic acids / Primary alcohols / Organopnictogen compounds / Organic oxides / Monoalkylamines
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Substituents
Alcohol / Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Carbonyl group / Carboxylic acid / Dialkylthioether / Hydrocarbon derivative / L-alpha-amino acid
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Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MWFRVMDVLYIXJF-BYPYZUCNSA-N
InChI
InChI=1S/C5H11NO3S/c6-4(5(8)9)3-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1
IUPAC Name
(2R)-2-amino-3-[(2-hydroxyethyl)sulfanyl]propanoic acid
SMILES
N[[email protected]@H](CSCCO)C(O)=O

References

General References
Not Available
PubChem Compound
119224
PubChem Substance
46508617
ChemSpider
106509
ZINC
ZINC000002525397
PDBe Ligand
OCY
PDB Entries
1asv / 1vsd / 1vsh / 1vsi / 1vsj / 2r9s / 3fi2 / 3fi3 / 3fv8 / 3kvx
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Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility38.3 mg/mLALOGPS
logP-2.6ALOGPS
logP-3.4ChemAxon
logS-0.63ALOGPS
pKa (Strongest Acidic)2.26ChemAxon
pKa (Strongest Basic)9.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.37 m3·mol-1ChemAxon
Polarizability16.72 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9472
Blood Brain Barrier-0.5136
Caco-2 permeable-0.7043
P-glycoprotein substrateNon-substrate0.5984
P-glycoprotein inhibitor INon-inhibitor0.9719
P-glycoprotein inhibitor IINon-inhibitor0.9957
Renal organic cation transporterNon-inhibitor0.9081
CYP450 2C9 substrateNon-substrate0.8538
CYP450 2D6 substrateNon-substrate0.8032
CYP450 3A4 substrateNon-substrate0.8063
CYP450 1A2 substrateNon-inhibitor0.7665
CYP450 2C9 inhibitorNon-inhibitor0.9452
CYP450 2D6 inhibitorNon-inhibitor0.9571
CYP450 2C19 inhibitorNon-inhibitor0.9304
CYP450 3A4 inhibitorNon-inhibitor0.9198
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9865
Ames testNon AMES toxic0.7453
CarcinogenicityNon-carcinogens0.9205
BiodegradationReady biodegradable0.7198
Rat acute toxicity1.4680 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9519
hERG inhibition (predictor II)Non-inhibitor0.9274
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

Targets

Kind
Protein
Organism
RSV-SRA
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Capsid protein p27 forms the spherical core of the virus that encapsulates the genomic RNA-nucleocapsid complex.The aspartyl protease mediates proteolytic cleavages of Gag and Gag-Pol polyproteins ...
Gene Name
gag-pro-pol
Uniprot ID
Q04095
Uniprot Name
Gag-Pro-Pol polyprotein
Molecular Weight
173931.55 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]

Drug created on June 13, 2005 07:24 / Updated on July 02, 2020 07:16

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