indole-3-carbinol

Ligand id: 10047

Name: indole-3-carbinol

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 36.02
Molecular weight 147.07
XLogP 1.75
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
1H-indol-3-ylmethanol
Synonyms
3-hydroxymethylindole | 3-indolemethanol | 3-indolylcarbinol | I3C
Comments
Indole-3-carbinol (I3C) is a secondary plant metabolite produced in Brassica family vegetables. It has been reported as an aryl hydrocarbon receptor agonist, although its affinity is very low and it therefore may not be a significant agonist of the AhR in vivo [2]. Anticarcinogenic and antitumourigenic properties of I3C have been reported in various types of cancer cells [1,3-4].
Database Links
CAS Registry No. 700-06-1 (source: PubChem)
ChEMBL Ligand CHEMBL155625
DrugBank Ligand DB12881
GtoPdb PubChem SID 375973235
PubChem CID 3712
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