| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 18th, 2011 | 23 | Yes |
Popular Name: 6-[(1S)-1-hydroxy-1-(1H-imidazol-4-yl)-2-methyl-propyl]naphthalene-2-carboxamide 6-[(1S)-1-hydroxy-1-(1H-imidazol…
| 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) | 1.63 | 4.47 | -46.93 | 5 | 5 | 1 | 93 | 310.377 | 4 | ↓ |
| Mid Mid (pH 6-8) | 1.63 | 4.58 | -14.87 | 4 | 5 | 0 | 92 | 309.369 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP17A-1-E | Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 10 | 0.49 | Binding ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 3700 | 0.33 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP17A_RAT | P11715 | Cytochrome P450 17A1, Rat | 10 | 0.49 | Binding ≤ 1μM |
| CP17A_HUMAN | P05093 | Cytochrome P450 17A1, Human | 30 | 0.46 | Binding ≤ 1μM |
| CP17A_RAT | P11715 | Cytochrome P450 17A1, Rat | 10 | 0.49 | Binding ≤ 10μM |
| CP17A_HUMAN | P05093 | Cytochrome P450 17A1, Human | 30 | 0.46 | Binding ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 3700 | 0.33 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Androgen biosynthesis | |
| Endogenous sterols | |
| Glucocorticoid biosynthesis | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.
