DrugDB08868 (Fingolimod)
NameFingolimod Hydrochloride
Structure
Thumb
Synonyms
Fingolimod HCl
UNIIG926EC510T
CAS Number162359-56-0
WeightAverage: 343.932
Monoisotopic: 343.227807044
Chemical FormulaC19H34ClNO2
InChI KeySWZTYAVBMYWFGS-UHFFFAOYSA-N
InChI
InChI=1S/C19H33NO2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;/h9-12,21-22H,2-8,13-16,20H2,1H3;1H
IUPAC Name
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol hydrochloride
SMILES
Cl.CCCCCCCCC1=CC=C(CCC(N)(CO)CO)C=C1
External Links
ResourceLink
PubChem Compound107969
ChEBI63112
Predicted Properties
PropertyValueSource
Water Solubility0.0069 mg/mLALOGPS
logP4ALOGPS
logP4.06ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)14.41ChemAxon
pKa (Strongest Basic)9.38ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area66.48 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity93.28 m3·mol-1ChemAxon
Polarizability38.87 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon