Metabolite M3 pitavastatin

Name
M3 pitavastatin
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 419.452
Monoisotopic: 419.153286355
Chemical Formula
C25H22FNO4
InChI Key
GSCOCVOFYBEZGB-VAWYXSNFSA-N
InChI
InChI=1S/C25H22FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,19,29H,5-6,13-14H2,(H,30,31)/b12-11+
IUPAC Name
(6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3-hydroxy-5-oxohept-6-enoic acid
SMILES
OC(CC(O)=O)CC(=O)\C=C\C1=C(C2=CC=C(F)C=C2)C2=CC=CC=C2N=C1C1CC1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
ChemSpider
128922692
Predicted Properties
PropertyValueSource
logP3.28Chemaxon
pKa (Strongest Acidic)4.09Chemaxon
pKa (Strongest Basic)5.16Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area87.49 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity114.73 m3·mol-1Chemaxon
Polarizability43.11 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon