Granisetron hydrochlorideProduct ingredient for Granisetron

Name
Granisetron hydrochloride
Drug Entry
Granisetron

A serotonin receptor (5HT-3 selective) antagonist that has been used as an antiemetic and antinauseant for cancer chemotherapy patients.

Accession Number
DBSALT000485
Structure
Thumb
Synonyms
Granisetron (as hydrochloride) / Granisetron HCl
External IDs
BRL 43694A / BRL-43694A
UNII
318F6L70J8
CAS Number
107007-99-8
Weight
Average: 348.88
Monoisotopic: 348.1716891
Chemical Formula
C18H25ClN4O
InChI Key
QYZRTBKYBJRGJB-WQTKJZBYSA-N
InChI
InChI=1S/C18H24N4O.ClH/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17;/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23);1H/t12-,13+,14-;
IUPAC Name
1-methyl-N-[(1R,3r,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1H-indazole-3-carboxamide hydrochloride
SMILES
Cl.[H][C@]12CCC[C@]([H])(C[C@@H](C1)NC(=O)C1=NN(C)C3=CC=CC=C13)N2C
External Links
PubChem Compound
65264
ChemSpider
10482216
ChEMBL
CHEMBL1900758
Wikipedia
Granisetron
Predicted Properties
PropertyValueSource
Water Solubility0.434 mg/mLALOGPS
logP2.64ALOGPS
logP1.88ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)14.75ChemAxon
pKa (Strongest Basic)9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.16 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity101.83 m3·mol-1ChemAxon
Polarizability35.15 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon