BISACODYL

Search structure
Synonyms:
Status: Approved (2004)
Entry Type: Small molecule
Molecule Category: Parent
ATC: A06AB02
UNII: 10X0709Y6I

Structure
InChI Key KHOITXIGCFIULA-UHFFFAOYSA-N
Smile CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
InChI
InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H19NO4
Molecular Weight 361.4
AlogP 4.11
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 65.49
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 103
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 56360 - - -

Metabolites

visNetwork

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Mixture
Mixture

Cross References

Resources Reference
CAS NUMBER 603-50-9
ChEBI 3125
ChEMBL CHEMBL942
DrugBank DB09020
DrugCentral 375
EPA CompTox DTXSID1022681
FDA SRS 10X0709Y6I
PubChem 2391
SureChEMBL SCHEMBL21044
ZINC ZINC000003830321
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