Metabolite O-desmethyl-3-hydroxy-nabumetone

Name
O-desmethyl-3-hydroxy-nabumetone
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 230.263
Monoisotopic: 230.094294311
Chemical Formula
C14H14O3
InChI Key
QBALWNKUKFNSQF-UHFFFAOYSA-N
InChI
InChI=1S/C14H14O3/c1-9(15)14(17)7-10-2-3-12-8-13(16)5-4-11(12)6-10/h2-6,8,14,16-17H,7H2,1H3
IUPAC Name
3-hydroxy-4-(6-hydroxynaphthalen-2-yl)butan-2-one
SMILES
CC(=O)C(O)CC1=CC2=C(C=C1)C=C(O)C=C2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-0390000000-816991f4e995d3546a98
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00b9-4390000000-bb3f7728466c64d78d09
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-07bb-0920000000-ac4c740200f2434f55b3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9840000000-f8d174df8c3e41a3665e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6u-0910000000-f2c6859fb7a983f60d70
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aou-0900000000-62c22a79716f906625a3
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-152.20383
predicted
DeepCCS 1.0 (2019)
[M+H]+154.56183
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.65498
predicted
DeepCCS 1.0 (2019)
ChemSpider
58993981
ChEMBL
CHEMBL3544691
Predicted Properties
PropertyValueSource
Water Solubility0.0601 mg/mLALOGPS
logP2.06ALOGPS
logP2.2Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.78Chemaxon
pKa (Strongest Basic)-3.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area57.53 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity65.44 m3·mol-1Chemaxon
Polarizability24.84 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon