Sarizotan hydrochlorideProduct ingredient for Sarizotan

Name
Sarizotan hydrochloride
Drug Entry
Sarizotan
Accession Number
DBSALT002015
Structure
Synonyms
Sarizotan HCl
External IDs
EMD 128130 / EMD128130
UNII
5P71E6YO9H
CAS Number
195068-07-6
Weight
Average: 384.88
Monoisotopic: 384.1404692
Chemical Formula
C22H22ClFN2O
InChI Key
QDLVYMYXOLGZOD-ZMBIFBSDSA-N
InChI
InChI=1S/C22H21FN2O.ClH/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21;/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2;1H/t21-;/m1./s1
IUPAC Name
{[(2R)-3,4-dihydro-2H-1-benzopyran-2-yl]methyl}({[5-(4-fluorophenyl)pyridin-3-yl]methyl})amine hydrochloride
SMILES
Cl.FC1=CC=C(C=C1)C1=CN=CC(CNC[C@H]2CCC3=CC=CC=C3O2)=C1
ChemSpider
5293584
ChEMBL
CHEMBL2146110
Predicted Properties
PropertyValueSource
Water Solubility0.000894 mg/mLALOGPS
logP3.41ALOGPS
logP4.29Chemaxon
logS-5.6ALOGPS
pKa (Strongest Basic)8.86Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area34.15 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity100.63 m3·mol-1Chemaxon
Polarizability38.19 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon