2-Hydroxy-Tryptophan
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Identification
- Generic Name
- 2-Hydroxy-Tryptophan
- DrugBank Accession Number
- DB03679
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 220.2246
Monoisotopic: 220.08479226 - Chemical Formula
- C11H12N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UQuinohemoprotein ethanol dehydrogenase type-1 Not Available Comamonas testosteroni - 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 indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indolyl carboxylic acids and derivatives
- Direct Parent
- Indolyl carboxylic acids and derivatives
- Alternative Parents
- 3-alkylindoles / L-alpha-amino acids / Hydroxyindoles / Aralkylamines / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Amino acids / Monocarboxylic acids and derivatives / Azacyclic compounds show 6 more
- Substituents
- 3-alkylindole / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid show 20 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- non-proteinogenic L-alpha-amino acid, L-tryptophan derivative, 2-hydroxytryptophan (CHEBI:74690)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- TCB9GM9U3X
- CAS number
- Not Available
- InChI Key
- VAUYGGXCASQWHK-QMMMGPOBSA-N
- InChI
- InChI=1S/C11H12N2O3/c12-8(11(15)16)5-7-6-3-1-2-4-9(6)13-10(7)14/h1-4,8,13-14H,5,12H2,(H,15,16)/t8-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid
- SMILES
- [H][C@](N)(CC1=C(O)NC2=CC=CC=C12)C(O)=O
References
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 4.5 mg/mL ALOGPS logP -1.5 ALOGPS logP -1.3 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 2.2 Chemaxon pKa (Strongest Basic) 8.64 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 99.34 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 57.44 m3·mol-1 Chemaxon Polarizability 22.11 Å3 Chemaxon Number of Rings 2 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 + 0.9641 Blood Brain Barrier + 0.8951 Caco-2 permeable - 0.7447 P-glycoprotein substrate Non-substrate 0.5473 P-glycoprotein inhibitor I Non-inhibitor 0.9968 P-glycoprotein inhibitor II Non-inhibitor 0.9973 Renal organic cation transporter Non-inhibitor 0.9206 CYP450 2C9 substrate Non-substrate 0.767 CYP450 2D6 substrate Non-substrate 0.794 CYP450 3A4 substrate Non-substrate 0.6717 CYP450 1A2 substrate Non-inhibitor 0.8141 CYP450 2C9 inhibitor Non-inhibitor 0.9087 CYP450 2D6 inhibitor Non-inhibitor 0.9117 CYP450 2C19 inhibitor Non-inhibitor 0.9187 CYP450 3A4 inhibitor Non-inhibitor 0.949 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9356 Ames test Non AMES toxic 0.9229 Carcinogenicity Non-carcinogens 0.956 Biodegradation Not ready biodegradable 0.8303 Rat acute toxicity 2.3096 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9969 hERG inhibition (predictor II) Non-inhibitor 0.9453
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0095-4920000000-522b053e9c27faa11578 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0190000000-8314dddd87cda45e6feb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-9040000000-149455f42678014ff3bd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05i0-0950000000-e1730fd0c099607fb143 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-8930000000-695727cb9bf17372626b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9500000000-b04a8910406ee24721f5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0kai-0900000000-612d65dbfd933e51b3a9 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]- 146.49327 predictedDeepCCS 1.0 (2019) [M+H]+ 148.88884 predictedDeepCCS 1.0 (2019) [M+Na]+ 154.80136 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Comamonas testosteroni
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity, acting on ch-oh group of donors
- Specific Function
- Catalyzes the dye-linked oxidation of primary alcohols to the corresponding aldehydes and the (subsequent) oxidation of the aldehydes to carboxylic acids.
- Gene Name
- qheDH
- Uniprot ID
- Q46444
- Uniprot Name
- Quinohemoprotein ethanol dehydrogenase type-1
- Molecular Weight
- 76822.435 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52