| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 5th, 2005 | 24 | Yes |
Popular Name: 6'-methoxycinchonan-9-one 6'-methoxycinchonan-9-one
Find On: PubMed — Wikipedia — Google
CAS Number: 14528-53-1
CPD-9848; cinchonan-9-one, 6'-methoxy-, (8alpha)-; quinidinone
[(4S,5R,7R)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanone
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 3.40 | 1.12 | -47.74 | 1 | 4 | 1 | 43 | 323.416 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0000009A1; EP0618196A1; EP0618197A1; US3931192; US3931193; US3954967; US4096146; US4174449; US4175192; US4757124; US4758639; US5338851; US5461156; US6096144 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 720 | 0.36 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 720 | 0.36 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Fatty acids | |
| Miscellaneous substrates | |
| Xenobiotics |
