Metabolite N-oxide abiraterone sulfate

Name
N-oxide abiraterone sulfate
HMDB ID
HMDB60848
Description
Not Available
Structure
Thumb
CAS number
Not Available
Weight
Average: 445.572
Monoisotopic: 445.192293797
Chemical Formula
C24H31NO5S
InChI Key
AEEMBGRHVQPUBV-UHFFFAOYSA-N
InChI
InChI=1S/C24H31NO5S/c1-23-11-9-18(30-31(27,28)29)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25(26)15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,27,28,29)
IUPAC Name
3-[2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-14-yl]pyridin-1-ium-1-olate
SMILES
CC12CCC3C(CC=C4CC(CCC34C)OS(O)(=O)=O)C1CC=C2C1=C[N+]([O-])=CC=C1
Reactions
Predicted Properties
PropertyValueSource
Water Solubility0.000379 mg/mLALOGPS
logP1.73ALOGPS
logP0.65ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)-1.4ChemAxon
pKa (Strongest Basic)0.87ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.06 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity120.98 m3·mol-1ChemAxon
Polarizability49.2 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon