Metabolite 3-Hydroxymorphinan

Name
3-Hydroxymorphinan
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
AG3VB17119
CAS number
Not Available
Weight
Average: 243.344
Monoisotopic: 243.162314299
Chemical Formula
C16H21NO
InChI Key
IYNWSQDZXMGGGI-KBMXLJTQSA-N
InChI
InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2/t13-,15+,16+/m1/s1
IUPAC Name
(1S,9S,10S)-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-trien-4-ol
SMILES
[H][[email protected]]12CCCC[[email protected]]11CCN[[email protected]]2CC2=C1C=C(O)C=C2
Reactions
ChemSpider
28527689
ChEMBL
CHEMBL2105152
ZINC
ZINC000001482126
Wikipedia
3-Hydroxymorphinan
Predicted Properties
PropertyValueSource
Water Solubility0.0668 mg/mLALOGPS
logP2.66ALOGPS
logP2.36ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.89ChemAxon
pKa (Strongest Basic)10.6ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area32.26 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity72.79 m3·mol-1ChemAxon
Polarizability27.57 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon