NameTamoxifen-N-glucuronide
HMDB IDNot Available
DescriptionNot Available
Structure
Thumb
CAS numberNot Available
WeightAverage: 548.6466
Monoisotopic: 548.264827575
Chemical FormulaC32H38NO7
InChI KeyUKFQQYJAYUAYES-DTMHFWPESA-O
InChI
InChI=1S/C32H37NO7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)39-20-19-33(2,3)31-29(36)27(34)28(35)30(40-31)32(37)38/h5-18,27-31,34-36H,4,19-20H2,1-3H3/p+1/b26-25-/t27-,28-,29+,30-,31+/m0/s1
IUPAC Name
(2R,3R,4S,5S,6S)-6-carboxy-N-(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)-3,4,5-trihydroxy-N,N-dimethyloxan-2-aminium
SMILES
CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCC[N+](C)(C)[C@@H]2O[C@@H]([C@@H](O)[[email protected]](O)[[email protected]]2O)C(O)=O)C=C1)C1=CC=CC=C1
Reactions
SubstrateEnzymesProduct
Tamoxifen
Tamoxifen-N-glucuronideDetails
Predicted Properties
PropertyValueSource
Water Solubility0.00291 mg/mLALOGPS
logP2.46ALOGPS
logP0.095ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)3.18ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity171.87 m3·mol-1ChemAxon
Polarizability59.48 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon