Metabolite Nornalmefene
- Name
- Nornalmefene
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 9ME1830U0F
- CAS number
- Not Available
- Weight
- Average: 285.343
Monoisotopic: 285.136493476 - Chemical Formula
- C17H19NO3
- InChI Key
- QUXLQAACGCFFEX-ISWURRPUSA-N
- InChI
- InChI=1S/C17H19NO3/c1-9-4-5-17(20)12-8-10-2-3-11(19)14-13(10)16(17,6-7-18-12)15(9)21-14/h2-3,12,15,18-20H,1,4-8H2/t12-,15+,16+,17-/m1/s1
- IUPAC Name
- (1S,5R,13S,17S)-14-methylidene-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,17-diol
- SMILES
- [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]1(O)CCC2=C
- Reactions
- Nalmefene Nornalmefene
- Nornalmefene Nornalmefene 3-O-glucuronide
- Nornalmefene Nornalmefene 3-O-sulfate
- Nalmefene Nornalmefene
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 172.1005 predictedDeepCCS 1.0 (2019) [M+H]+ 174.4585 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.81519 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8146768
- ZINC
- ZINC000034057874
- Predicted Properties
Property Value Source Water Solubility 4.92 mg/mL ALOGPS logP 0.45 ALOGPS logP 0.88 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 10.25 Chemaxon pKa (Strongest Basic) 9.46 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 61.72 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 77.97 m3·mol-1 Chemaxon Polarizability 29.67 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon