Metabolite (E)-2-hydroxydoxepin

Name
(E)-2-hydroxydoxepin
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 295.3755
Monoisotopic: 295.157228921
Chemical Formula
C19H21NO2
InChI Key
GRQPGTWGEQWMMM-IUXPMGMMSA-N
InChI
InChI=1S/C19H21NO2/c1-20(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(21)12-18(17)19/h3-4,6-10,12,21H,5,11,13H2,1-2H3/b17-8-
IUPAC Name
(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-5-ol
SMILES
CN(C)CC\C=C1/C2=CC(O)=CC=C2OCC2=C1C=CC=C2
Reactions
Human Metabolome Database
HMDB0060630
ChemSpider
30778576
ChEBI
168802
Predicted Properties
PropertyValueSource
Water Solubility0.129 mg/mLALOGPS
logP3.84ALOGPS
logP2.94ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)10.07ChemAxon
pKa (Strongest Basic)9.47ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.7 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity100.23 m3·mol-1ChemAxon
Polarizability33.67 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon