Metabolite Niraparib M10 metabolite

Name
Niraparib M10 metabolite
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 497.504
Monoisotopic: 497.179814841
Chemical Formula
C25H27N3O8
InChI Key
QLJIZJVUPFUWAH-JVVMNHAGSA-N
InChI
InChI=1S/C25H27N3O8/c29-19-20(30)22(23(32)33)35-25(21(19)31)36-24(34)17-5-1-3-15-12-28(27-18(15)17)16-8-6-13(7-9-16)14-4-2-10-26-11-14/h1,3,5-9,12,14,19-22,25-26,29-31H,2,4,10-11H2,(H,32,33)/t14-,19?,20?,21?,22?,25?/m1/s1
IUPAC Name
3,4,5-trihydroxy-6-(2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carbonyloxy)oxane-2-carboxylic acid
SMILES
OC1C(O)C(OC(=O)C2=CC=CC3=CN(N=C23)C2=CC=C(C=C2)[C@@H]2CCCNC2)OC(C1O)C(O)=O
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.114 mg/mLALOGPS
logP1.01ALOGPS
logP-0.94Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)2.77Chemaxon
pKa (Strongest Basic)10.08Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area163.37 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity125.4 m3·mol-1Chemaxon
Polarizability51.77 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon