3-Chloro-4-Hydroxyphenylglycine
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Identification
- Generic Name
- 3-Chloro-4-Hydroxyphenylglycine
- DrugBank Accession Number
- DB03898
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 201.607
Monoisotopic: 201.019270834 - Chemical Formula
- C8H8ClNO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- L-alpha-amino acids
- Alternative Parents
- O-chlorophenols / Chlorobenzenes / Aralkylamines / 1-hydroxy-2-unsubstituted benzenoids / Aryl chlorides / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organochlorides show 4 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 2-chlorophenol / 2-halophenol / Amine / Amino acid / Aralkylamine / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzenoid show 19 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FLZDFFKRJPLFGS-ZETCQYMHSA-N
- InChI
- InChI=1S/C8H8ClNO3/c9-5-3-4(1-2-6(5)11)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)/t7-/m0/s1
- IUPAC Name
- (2S)-2-amino-2-(3-chloro-4-hydroxyphenyl)acetic acid
- SMILES
- N[C@H](C(O)=O)C1=CC(Cl)=C(O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11401421
- PubChem Substance
- 46507161
- ChemSpider
- 9576317
- ZINC
- ZINC000008377546
- PDBe Ligand
- CHP
- PDB Entries
- 1dsr
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 2.01 mg/mL ALOGPS logP -1.8 ALOGPS logP -1.2 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 1.28 Chemaxon pKa (Strongest Basic) 8.67 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 2 Chemaxon Refractivity 47.15 m3·mol-1 Chemaxon Polarizability 18.36 Å3 Chemaxon Number of Rings 1 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 + 0.9768 Blood Brain Barrier - 0.7251 Caco-2 permeable + 0.554 P-glycoprotein substrate Non-substrate 0.7661 P-glycoprotein inhibitor I Non-inhibitor 0.9913 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9321 CYP450 2C9 substrate Non-substrate 0.8353 CYP450 2D6 substrate Non-substrate 0.8703 CYP450 3A4 substrate Non-substrate 0.7266 CYP450 1A2 substrate Inhibitor 0.6703 CYP450 2C9 inhibitor Non-inhibitor 0.9255 CYP450 2D6 inhibitor Non-inhibitor 0.9433 CYP450 2C19 inhibitor Non-inhibitor 0.9025 CYP450 3A4 inhibitor Non-inhibitor 0.8293 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.945 Ames test Non AMES toxic 0.8584 Carcinogenicity Non-carcinogens 0.858 Biodegradation Not ready biodegradable 0.8837 Rat acute toxicity 2.0752 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9705 hERG inhibition (predictor II) Non-inhibitor 0.9555
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-3900000000-fd50b49158190716aea8 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0zfr-0960000000-8deeb1d62c590e2ba7d4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0690000000-689cf1e8683258027c2f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-19b365252fcbad488220 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0kn9-3900000000-22bbb8fe33dfb1521520 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-43a271f35e7f070724ce Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9200000000-eb54e4022c561fe16792 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]- 140.2058747 predictedDarkChem Lite v0.1.0 [M-H]- 141.51353 predictedDeepCCS 1.0 (2019) [M+H]+ 141.1552747 predictedDarkChem Lite v0.1.0 [M+H]+ 143.90913 predictedDeepCCS 1.0 (2019) [M+Na]+ 140.2282747 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.8314 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52