Metabolite alpha-oxymorphol

Name
alpha-oxymorphol
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 303.358
Monoisotopic: 303.14705816
Chemical Formula
C17H21NO4
InChI Key
AABLHGPVOULICI-ZOFKVTQNSA-N
InChI
InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11?,12-,15+,16+,17-/m1/s1
IUPAC Name
(1S,5R,13R,17S)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,14,17-triol
SMILES
[H][[email protected]@]12OC3=C(O)C=CC4=C3[[email protected]@]11CCN(C)[[email protected]]([H])(C4)[[email protected]]1(O)CCC2O
Reactions
ChemSpider
5144767
ChEMBL
CHEMBL1968360
Predicted Properties
PropertyValueSource
Water Solubility20.6 mg/mLALOGPS
logP0.53ALOGPS
logP0.2ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)10.17ChemAxon
pKa (Strongest Basic)8.89ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area73.16 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity80.46 m3·mol-1ChemAxon
Polarizability31.52 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon