Metabolite Anastrozole glucuronide metabolite

Name
Anastrozole glucuronide metabolite
Description
Not Available
Structure
MOL SDF PDB SMILES InChI
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 487.513
Monoisotopic: 487.206698294
Chemical Formula
C23H29N5O7
InChI Key
NXUHVESOXKLBGA-DAZJWRSOSA-N
InChI
InChI=1S/C23H29N5O7/c1-22(2,9-24)14-5-13(6-15(7-14)23(3,4)10-25)8-27-12-28(11-26-27)35-21-18(31)16(29)17(30)19(34-21)20(32)33/h5-7,11,16-19,21,29-31H,8,12H2,1-4H3,(H,32,33)/t16-,17-,18+,19-,21?/m0/s1
IUPAC Name
(2S,3S,4S,5R)-6-[(1-{[3,5-bis(1-cyano-1-methylethyl)phenyl]methyl}-4,5-dihydro-1H-1,2,4-triazol-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CC(C)(C#N)C1=CC(=CC(CN2CN(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=N2)=C1)C(C)(C)C#N
Reactions
Not Available
Predicted Properties
Property Value Source
Water Solubility 0.193 mg/mL ALOGPS
logP 1.23 ALOGPS
logP 0.18 Chemaxon
logS -3.4 ALOGPS
pKa (Strongest Acidic) 3.42 Chemaxon
pKa (Strongest Basic) 2.74 Chemaxon
Physiological Charge -1 Chemaxon
Hydrogen Acceptor Count 12 Chemaxon
Hydrogen Donor Count 4 Chemaxon
Polar Surface Area 182.87 Å2 Chemaxon
Rotatable Bond Count 7 Chemaxon
Refractivity 119.98 m3·mol-1 Chemaxon
Polarizability 49.43 Å3 Chemaxon
Number of Rings 3 Chemaxon
Bioavailability 1 Chemaxon
Rule of Five No Chemaxon
Ghose Filter No Chemaxon
Veber's Rule No Chemaxon
MDDR-like Rule Yes Chemaxon