Hydroxyethylcysteine

Identification

Generic Name
Hydroxyethylcysteine
DrugBank Accession Number
DB02413
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 165.211
Monoisotopic: 165.045963913
Chemical Formula
C5H11NO3S
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

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
show 2 more
Substituents
Alcohol / Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Carbonyl group / Carboxylic acid / Dialkylthioether / Hydrocarbon derivative / L-alpha-amino acid
show 14 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
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[C@@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 / 3fv8 / 3kvx / 3o4q / 5d78
show 2 more

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-MSsplash10-00dl-9000000000-2fcac3065431fab85875
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kit-3900000000-6919e0457d0f5026b2fe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a59-9000000000-209b2f475e073cb4f996
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-9300000000-e5c512cfb2f98e784d7a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9100000000-1571517dd70a24126ef6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-02316036bc3ed849c4cc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-054n-9000000000-239b9cf991ef11c25b13
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-134.6320722
predicted
DarkChem Lite v0.1.0
[M-H]-123.72954
predicted
DeepCCS 1.0 (2019)
[M+H]+133.9824722
predicted
DarkChem Lite v0.1.0
[M+H]+127.49476
predicted
DeepCCS 1.0 (2019)
[M+Na]+133.1983722
predicted
DarkChem Lite v0.1.0
[M+Na]+136.33386
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
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. [Article]
  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. [Article]

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