INDOLE-3-CARBINOL

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Synonyms
Status
Molecule Category Free-form
UNII C11E72455F
EPA CompTox DTXSID7031458

Structure

InChI Key IVYPNXXAYMYVSP-UHFFFAOYSA-N
Smiles OCc1c[nH]c2ccccc12
InChI
InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9NO
Molecular Weight 147.18
AlogP 1.66
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 36.02
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 11.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - -4.82-9.11
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 88.32-121.9
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 88.32-121.9
Electrophorus electricus
- - - -
Equus caballus
- - - - 9.11
Leptosphaeria maculans
- - - - 19-52

Cross References

Resources Reference
ChEBI 24814
ChEMBL CHEMBL155625
DrugBank DB12881
FDA SRS C11E72455F
Human Metabolome Database HMDB0005785
Guide to Pharmacology 10047
PDB FXK
PubChem 3712
SureChEMBL SCHEMBL195520
ZINC ZINC000000158743
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