NAV

Indole-3-carbinol

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Indole-3-carbinol
DrugBank Accession Number
DB12881
Background

Indole 3 Carbinol is under investigation in clinical trial NCT00033345 (Indole-3-Carbinol in Preventing Breast Cancer in Nonsmoking Women Who Are at High Risk For Breast Cancer).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 147.1739
Monoisotopic: 147.068413915
Chemical Formula
C9H9NO
Synonyms
Not Available
External IDs
  • NSC-525801
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
DrugInteraction
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interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Indole-3-carbinol is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Indole-3-carbinol is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Indole-3-carbinol is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Indole-3-carbinol is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Indole-3-carbinol is combined with Bupivacaine.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indoles
Direct Parent
3-alkylindoles
Alternative Parents
Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives / Aromatic alcohols
Substituents
3-alkylindole / Alcohol / Aromatic alcohol / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
indolyl alcohol (CHEBI:24814) / an indole-phytolexin (CPDQT-428)
Affected organisms
Not Available

Chemical Identifiers

UNII
C11E72455F
CAS number
700-06-1
InChI Key
IVYPNXXAYMYVSP-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2
IUPAC Name
(1H-indol-3-yl)methanol
SMILES
OCC1=CNC2=CC=CC=C12

References

General References
Not Available
Human Metabolome Database
HMDB0005785
PubChem Compound
3712
PubChem Substance
347829036
ChemSpider
3581
RxNav
2598119
ChEBI
24814
ChEMBL
CHEMBL155625
ZINC
ZINC000000158743
PDBe Ligand
FXK
Wikipedia
Indole-3-carbinol
PDB Entries
6zlb

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
1CompletedPreventionBreast Cancer1
1CompletedPreventionUnspecified Adult Solid Tumor, Protocol Specific1
1CompletedTreatmentSmoking1
Not AvailableCompletedTreatmentProstate Cancer1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.75 mg/mLALOGPS
logP1.66ALOGPS
logP1.3Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)15.1Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area36.02 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity43.96 m3·mol-1Chemaxon
Polarizability15.87 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-015a-0900000000-d9bdc5ba99fd6227768b
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-00r5-2900000000-f67a34f5d6d03a911b8c
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-0006-9000000000-12f644dadc5182e9f9c6
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-03fr-9000000000-be1a2f6d844ca724831d
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-001i-0900000000-3d625989dc1eb3b60365
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0fai-3900000000-456eeacfdc17f124472f
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-004i-9200000000-43d8007af2a1b33116f9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-73cb25552fc84877cda6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-016r-0900000000-8c5f7962abba292ddb92
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001j-0900000000-7a7377075275c124d040
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-31bf9a9ecd1d0ceb261a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-2900000000-f148ee933a015d7486f3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-5e07207876837d2387fe
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-131.3715514
predicted
DarkChem Lite v0.1.0
[M-H]-135.4735176
predicted
DarkChem Lite v0.1.0
[M-H]-131.3827514
predicted
DarkChem Lite v0.1.0
[M-H]-125.30452
predicted
DeepCCS 1.0 (2019)
[M+H]+132.3428514
predicted
DarkChem Lite v0.1.0
[M+H]+135.2097844
predicted
DarkChem Lite v0.1.0
[M+H]+132.2441514
predicted
DarkChem Lite v0.1.0
[M+H]+128.91423
predicted
DeepCCS 1.0 (2019)
[M+Na]+131.4848514
predicted
DarkChem Lite v0.1.0
[M+Na]+131.4757514
predicted
DarkChem Lite v0.1.0
[M+Na]+131.5473514
predicted
DarkChem Lite v0.1.0
[M+Na]+137.63286
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:59 / Updated at June 12, 2020 16:53