Hydroxyethylcysteine
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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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pro-Pol polyprotein Not Available RSV-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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- 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
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
Property Value Source Water Solubility 38.3 mg/mL ALOGPS logP -2.6 ALOGPS logP -3.4 Chemaxon logS -0.63 ALOGPS pKa (Strongest Acidic) 2.26 Chemaxon pKa (Strongest Basic) 9.14 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 83.55 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 39.37 m3·mol-1 Chemaxon Polarizability 16.72 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9472 Blood Brain Barrier - 0.5136 Caco-2 permeable - 0.7043 P-glycoprotein substrate Non-substrate 0.5984 P-glycoprotein inhibitor I Non-inhibitor 0.9719 P-glycoprotein inhibitor II Non-inhibitor 0.9957 Renal organic cation transporter Non-inhibitor 0.9081 CYP450 2C9 substrate Non-substrate 0.8538 CYP450 2D6 substrate Non-substrate 0.8032 CYP450 3A4 substrate Non-substrate 0.8063 CYP450 1A2 substrate Non-inhibitor 0.7665 CYP450 2C9 inhibitor Non-inhibitor 0.9452 CYP450 2D6 inhibitor Non-inhibitor 0.9571 CYP450 2C19 inhibitor Non-inhibitor 0.9304 CYP450 3A4 inhibitor Non-inhibitor 0.9198 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9865 Ames test Non AMES toxic 0.7453 Carcinogenicity Non-carcinogens 0.9205 Biodegradation Ready biodegradable 0.7198 Rat acute toxicity 1.4680 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9519 hERG inhibition (predictor II) Non-inhibitor 0.9274
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00dl-9000000000-2fcac3065431fab85875 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0kit-3900000000-6919e0457d0f5026b2fe Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a59-9000000000-209b2f475e073cb4f996 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-9300000000-e5c512cfb2f98e784d7a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9100000000-1571517dd70a24126ef6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-02316036bc3ed849c4cc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-054n-9000000000-239b9cf991ef11c25b13 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 134.6320722 predictedDarkChem Lite v0.1.0 [M-H]- 123.72954 predictedDeepCCS 1.0 (2019) [M+H]+ 133.9824722 predictedDarkChem Lite v0.1.0 [M+H]+ 127.49476 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.1983722 predictedDarkChem Lite v0.1.0 [M+Na]+ 136.33386 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-Pro-Pol polyprotein
- 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
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16