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]

Having been developed in the 1980s by GlaxoSmithKline and approved by the US FDA since January 1991, ondansetron has demonstrated a long history of use and efficacy. Commonly formulated as oral tablets, orally disintegrating tablets (ODT), and injections, and available as generic products as well, ondansetron continues to see contemporary innovations in its formulation and use, including the development of orally soluble films that are both discreet in administration and less of a burden in comparison to having patients attempt to swallow pills during emesis [7].

Accession Number
DBSALT001248
Structure
Thumb
Synonyms
Ondansetron hydrochloride
External IDs
GR 38032F / GR-38032F / 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