| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 26th, 2008 | 18 | Yes |
Popular Name: 4-[(5R)-6,7,8,9-tetrahydro-5H-imidazo[5,1-g]azepin-5-yl]benzonitrile 4-[(5R)-6,7,8,9-tetrahydro-5H-im…
| 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) | 2.66 | 9.53 | -9.29 | 0 | 3 | 0 | 42 | 237.306 | 1 | ↓ |
| Mid Mid (pH 6-8) | 2.66 | 10.03 | -36.32 | 1 | 3 | 1 | 43 | 238.314 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP19A-3-E | Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 14 | 0.61 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 14.1 | 0.61 | Binding ≤ 1μM |
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 14.1 | 0.61 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Endogenous sterols | |
| Estrogen biosynthesis |
