| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 23rd, 2006 | 29 | No |
| 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) | 5.13 | 13.26 | -7.61 | 0 | 3 | 0 | 39 | 391.555 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 5.13 | 13.55 | -35.52 | 1 | 3 | 1 | 40 | 392.563 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.01e-03 g/l | DrugBank-approved |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP17A-2-E | Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 18 | 0.37 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP17A_HUMAN | P05093 | Cytochrome P450 17A1, Human | 17 | 0.38 | Binding ≤ 1μM |
| CP17A_HUMAN | P05093 | Cytochrome P450 17A1, Human | 17 | 0.38 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Androgen biosynthesis | |
| Endogenous sterols | |
| Glucocorticoid biosynthesis |
