Metabolite reduced 3-hydroxy-nabumetone

Name
reduced 3-hydroxy-nabumetone
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 246.306
Monoisotopic: 246.12559444
Chemical Formula
C15H18O3
InChI Key
MCZLAGYGEYMZAQ-UHFFFAOYSA-N
InChI
InChI=1S/C15H18O3/c1-10(16)15(17)8-11-3-4-13-9-14(18-2)6-5-12(13)7-11/h3-7,9-10,15-17H,8H2,1-2H3
IUPAC Name
1-(6-methoxynaphthalen-2-yl)butane-2,3-diol
SMILES
COC1=CC2=C(C=C1)C=C(CC(O)C(C)O)C=C2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fr-0090000000-56d316df191a65ec80b5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0089-0900000000-c91afb35b071d24b2fef
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0290000000-df1fbde1a809eea66df4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-053v-3910000000-82060d23f1601303ad62
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ac0-2910000000-ac7e9e705135f9230d88
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1900000000-32ab3752e71da28326b2
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-157.97675
predicted
DeepCCS 1.0 (2019)
[M+H]+160.33473
predicted
DeepCCS 1.0 (2019)
[M+Na]+166.42789
predicted
DeepCCS 1.0 (2019)
ChemSpider
15104420
ChEMBL
CHEMBL3544690
Predicted Properties
PropertyValueSource
Water Solubility0.156 mg/mLALOGPS
logP2.23ALOGPS
logP2.11Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)13.96Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area49.69 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity70.92 m3·mol-1Chemaxon
Polarizability27.65 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon