NAV

3h-Indole-5,6-Diol

Identification

Generic Name
3h-Indole-5,6-Diol
DrugBank Accession Number
DB01811
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 149.1467
Monoisotopic: 149.047678473
Chemical Formula
C8H7NO2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULactotransferrinNot AvailableHumans
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
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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
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
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 Solubility5.78 mg/mLALOGPS
logP1.11ALOGPS
logP1.46Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)8.72Chemaxon
pKa (Strongest Basic)-6.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area56.25 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity41.11 m3·mol-1Chemaxon
Polarizability14.74 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.994
Blood Brain Barrier+0.9006
Caco-2 permeable-0.5958
P-glycoprotein substrateNon-substrate0.7395
P-glycoprotein inhibitor INon-inhibitor0.9864
P-glycoprotein inhibitor IINon-inhibitor0.9882
Renal organic cation transporterNon-inhibitor0.8958
CYP450 2C9 substrateNon-substrate0.8049
CYP450 2D6 substrateNon-substrate0.712
CYP450 3A4 substrateNon-substrate0.6973
CYP450 1A2 substrateInhibitor0.7441
CYP450 2C9 inhibitorNon-inhibitor0.6633
CYP450 2D6 inhibitorNon-inhibitor0.6054
CYP450 2C19 inhibitorNon-inhibitor0.5823
CYP450 3A4 inhibitorNon-inhibitor0.8507
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.514
Ames testAMES toxic0.5987
CarcinogenicityNon-carcinogens0.9617
BiodegradationReady biodegradable0.5
Rat acute toxicity2.3721 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9354
hERG inhibition (predictor II)Non-inhibitor0.7696
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-MSsplash10-006t-0900000000-04c8c0b24d6ead789b88
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-4281600b6f1bcd9ada16
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-acdd6a177b912c04cb9b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-2900000000-ee802a0ea891125cfd5b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udl-9200000000-e8512ef73b3989b5477d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-2900000000-b6cbaae246499da2376f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00mo-9200000000-c2ad80594a476ff22c3a
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]-129.3681676
predicted
DarkChem Lite v0.1.0
[M-H]-129.5495676
predicted
DarkChem Lite v0.1.0
[M-H]-127.184326
predicted
DeepCCS 1.0 (2019)
[M+H]+130.2307676
predicted
DarkChem Lite v0.1.0
[M+H]+130.3120676
predicted
DarkChem Lite v0.1.0
[M+H]+130.34747
predicted
DeepCCS 1.0 (2019)
[M+Na]+129.6280676
predicted
DarkChem Lite v0.1.0
[M+Na]+129.7147676
predicted
DarkChem Lite v0.1.0
[M+Na]+139.52165
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Lactotransferrin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Transferrins are iron binding transport proteins which can bind two Fe(3+) ions in association with the binding of an anion, usually bicarbonate.Lactotransferrin is a major iron-binding and multifu...
Gene Name
LTF
Uniprot ID
P02788
Uniprot Name
Lactotransferrin
Molecular Weight
78181.225 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]
  3. 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52