| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 7th, 2008 | 27 | Yes |
Popular Name: (3S)-1-(3-tert-butyl-4-methoxy-phenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine (3S)-1-(3-tert-butyl-4-methoxy-p…
| 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 | 9.2 | -15.1 | 0 | 6 | 0 | 64 | 391.537 | 6 | ↓ |
| Mid Mid (pH 6-8) | 3.40 | 9.71 | -42.45 | 1 | 6 | 1 | 66 | 392.545 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP19A-1-E | Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 9 | 0.42 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 9.4 | 0.42 | Binding ≤ 1μM |
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 9.4 | 0.42 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Endogenous sterols | |
| Estrogen biosynthesis |
