Indole-3-carbinol

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

Identification

Name
Indole-3-carbinol
Accession Number
DB12881
Type
Small Molecule
Groups
Investigational
Description

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).

Structure
Thumb
Synonyms
Not Available
External IDs
NSC-525801
Categories
UNII
C11E72455F
CAS number
700-06-1
Weight
Average: 147.1739
Monoisotopic: 147.068413915
Chemical Formula
C9H9NO
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-ylmethanol
SMILES
OCC1=CNC2=CC=CC=C12

Pharmacology

Indication
Not Available
Structured Indications
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteractionDrug group
AcetyldigitoxinAcetyldigitoxin may decrease the cardiotoxic activities of Indole-3-carbinol.Approved
AcetyldigoxinAcetyldigoxin may decrease the cardiotoxic activities of Indole-3-carbinol.Experimental
BevacizumabBevacizumab may increase the cardiotoxic activities of Indole-3-carbinol.Approved, Investigational
CabazitaxelThe risk or severity of adverse effects can be increased when Cabazitaxel is combined with Indole-3-carbinol.Approved
CyclophosphamideCyclophosphamide may increase the cardiotoxic activities of Indole-3-carbinol.Approved, Investigational
CymarinCymarin may decrease the cardiotoxic activities of Indole-3-carbinol.Experimental
DeslanosideDeslanoside may decrease the cardiotoxic activities of Indole-3-carbinol.Approved
DigitoxinDigitoxin may decrease the cardiotoxic activities of Indole-3-carbinol.Approved, Investigational
DigoxinDigoxin may decrease the cardiotoxic activities of Indole-3-carbinol.Approved
Digoxin Immune Fab (Ovine)Digoxin Immune Fab (Ovine) may decrease the cardiotoxic activities of Indole-3-carbinol.Approved
DocetaxelThe risk or severity of adverse effects can be increased when Docetaxel is combined with Indole-3-carbinol.Approved, Investigational
GitoformateGitoformate may decrease the cardiotoxic activities of Indole-3-carbinol.Experimental
Lanatoside CLanatoside C may decrease the cardiotoxic activities of Indole-3-carbinol.Experimental
MetildigoxinMetildigoxin may decrease the cardiotoxic activities of Indole-3-carbinol.Experimental
OleandrinOleandrin may decrease the cardiotoxic activities of Indole-3-carbinol.Experimental, Investigational
OuabainOuabain may decrease the cardiotoxic activities of Indole-3-carbinol.Approved
PaclitaxelThe risk or severity of adverse effects can be increased when Paclitaxel is combined with Indole-3-carbinol.Approved, Vet Approved
PeruvosidePeruvoside may decrease the cardiotoxic activities of Indole-3-carbinol.Experimental
ProscillaridinProscillaridin may decrease the cardiotoxic activities of Indole-3-carbinol.Experimental
TrastuzumabTrastuzumab may increase the cardiotoxic activities of Indole-3-carbinol.Approved, Investigational
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB05785
PubChem Compound
3712
PubChem Substance
347829036
ChemSpider
3581
ChEBI
24814
ChEMBL
CHEMBL155625

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedPreventionCancer, Breast1
1CompletedPreventionUnspecified Adult Solid Tumor, Protocol Specific1
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-MSNot Available
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
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
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
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

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 / Substituted pyrrole / Benzenoid / Pyrrole / Heteroaromatic compound / Azacycle / Alcohol / Hydrocarbon derivative / Organopnictogen compound / Aromatic alcohol
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
indolyl alcohol (CHEBI:24814) / an indole-phytolexin (CPDQT-428)

Drug created on October 20, 2016 18:59 / Updated on November 09, 2017 05:14