3h-Indole-5,6-Diol
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Identification
- Generic Name
- 3h-Indole-5,6-Diol
- DrugBank Accession Number
- DB01811
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 149.1467
Monoisotopic: 149.047678473 - Chemical Formula
- C8H7NO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ALactotransferrin inhibitorHumans - 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 hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Hydroxyindoles
- Direct Parent
- Hydroxyindoles
- Alternative Parents
- Indoles / 1-hydroxy-2-unsubstituted benzenoids / Pyrroles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Hydroxyindole / Indole / Organic nitrogen compound / Organic oxygen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- dihydroxyindole (CHEBI:27404) / a small molecule (DIHYDROXYINDOLE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Z3OC8499KG
- CAS number
- 3131-52-0
- InChI Key
- SGNZYJXNUURYCH-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H
- IUPAC Name
- 1H-indole-5,6-diol
- SMILES
- OC1=C(O)C=C2C=CNC2=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0004058
- KEGG Compound
- C05578
- PubChem Compound
- 114683
- PubChem Substance
- 46508625
- ChemSpider
- 102690
- BindingDB
- 50028548
- ChEBI
- 27404
- ChEMBL
- CHEMBL92636
- ZINC
- ZINC000000895800
- PDBe Ligand
- 3ID
- PDB Entries
- 1f9b / 1oyo
Clinical Trials
- Clinical Trials
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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 5.78 mg/mL ALOGPS logP 1.11 ALOGPS logP 1.46 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 8.72 Chemaxon pKa (Strongest Basic) -6.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 56.25 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 41.11 m3·mol-1 Chemaxon Polarizability 14.74 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 + 0.994 Blood Brain Barrier + 0.9006 Caco-2 permeable - 0.5958 P-glycoprotein substrate Non-substrate 0.7395 P-glycoprotein inhibitor I Non-inhibitor 0.9864 P-glycoprotein inhibitor II Non-inhibitor 0.9882 Renal organic cation transporter Non-inhibitor 0.8958 CYP450 2C9 substrate Non-substrate 0.8049 CYP450 2D6 substrate Non-substrate 0.712 CYP450 3A4 substrate Non-substrate 0.6973 CYP450 1A2 substrate Inhibitor 0.7441 CYP450 2C9 inhibitor Non-inhibitor 0.6633 CYP450 2D6 inhibitor Non-inhibitor 0.6054 CYP450 2C19 inhibitor Non-inhibitor 0.5823 CYP450 3A4 inhibitor Non-inhibitor 0.8507 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.514 Ames test AMES toxic 0.5987 Carcinogenicity Non-carcinogens 0.9617 Biodegradation Ready biodegradable 0.5 Rat acute toxicity 2.3721 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9354 hERG inhibition (predictor II) Non-inhibitor 0.7696
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-006t-0900000000-04c8c0b24d6ead789b88 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-4281600b6f1bcd9ada16 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-acdd6a177b912c04cb9b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-2900000000-ee802a0ea891125cfd5b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udl-9200000000-e8512ef73b3989b5477d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-2900000000-b6cbaae246499da2376f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00mo-9200000000-c2ad80594a476ff22c3a 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]- 129.3681676 predictedDarkChem Lite v0.1.0 [M-H]- 129.5495676 predictedDarkChem Lite v0.1.0 [M-H]- 127.184326 predictedDeepCCS 1.0 (2019) [M+H]+ 130.2307676 predictedDarkChem Lite v0.1.0 [M+H]+ 130.3120676 predictedDarkChem Lite v0.1.0 [M+H]+ 130.34747 predictedDeepCCS 1.0 (2019) [M+Na]+ 129.6280676 predictedDarkChem Lite v0.1.0 [M+Na]+ 129.7147676 predictedDarkChem Lite v0.1.0 [M+Na]+ 139.52165 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLactotransferrin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Transferrins are iron binding transport proteins which can bind two Fe(3+) ions in association with the binding of an anion, usually bicarbonate
- Specific Function
- cysteine-type endopeptidase inhibitor activity
- Gene Name
- LTF
- Uniprot ID
- P02788
- Uniprot Name
- Lactotransferrin
- Molecular Weight
- 78181.225 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22