Ondansetron hydrochloride dihydrateProduct ingredient for Ondansetron

Name
Ondansetron hydrochloride dihydrate
Drug Entry
Ondansetron

A competitive serotonin type 3 receptor antagonist. It is effective in the treatment of nausea and vomiting caused by cytotoxic chemotherapy drugs, including cisplatin, and has reported anxiolytic and neuroleptic properties. [PubChem]

Accession Number
DBSALT001248
Structure
Thumb
Synonyms
GR 38032F / GR-38032F / Ondansetron hydrochloride / SN 307 / SN-307
UNII
NMH84OZK2B
CAS Number
103639-04-9
Weight
Average: 365.86
Monoisotopic: 365.1506193
Chemical Formula
C18H24ClN3O3
InChI Key
VRSLTNZJOUZKLX-UHFFFAOYSA-N
InChI
InChI=1S/C18H19N3O.ClH.2H2O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;;;/h3-6,9-10,13H,7-8,11H2,1-2H3;1H;2*1H2
IUPAC Name
9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one dihydrate hydrochloride
SMILES
O.O.Cl.CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
External Links
ChemSpider
53922
ChEBI
7774
ChEMBL
CHEMBL3186492
Predicted Properties
PropertyValueSource
Water Solubility0.248 mg/mLALOGPS
logP2.56ALOGPS
logP2.35ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)15.39ChemAxon
pKa (Strongest Basic)7.34ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.82 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity86.78 m3·mol-1ChemAxon
Polarizability33.2 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon