| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 4th, 2005 | 36 | No |
Popular Name: Ketoconazole Ketoconazole
| 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) | 3.77 | 13.08 | -47.53 | 1 | 8 | 1 | 70 | 532.448 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 9.31e-03 g/l | DrugBank-approved |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| C11B1-1-E | Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 247 | 0.26 | Binding ≤ 10μM |
| CP11A-2-E | Cytochrome P450 11A1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 2950 | 0.22 | Binding ≤ 10μM |
| CP17A-1-E | Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 589 | 0.24 | Binding ≤ 10μM |
| CP19A-1-E | Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3980 | 0.21 | Binding ≤ 10μM |
| CP21A-1-E | Cytochrome P450 21 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4460 | 0.21 | Binding ≤ 10μM |
| CP51A-1-E | Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1600 | 0.23 | Binding ≤ 10μM |
| CP7A1-1-E | Cytochrome P450 7A1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 540 | 0.24 | Binding ≤ 10μM |
| CP2A2-1-E | Cytochrome P450 2A2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1080 | 0.23 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 570 | 0.24 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| C11B1_BOVIN | P15150 | Cytochrome P450 11B1, Bovin | 247 | 0.26 | Binding ≤ 1μM |
| CP17A_HUMAN | P05093 | Cytochrome P450 17A1, Human | 589 | 0.24 | Binding ≤ 1μM |
| CP17A_RAT | P11715 | Cytochrome P450 17A1, Rat | 589 | 0.24 | Binding ≤ 1μM |
| CP7A1_RAT | P18125 | Cytochrome P450 7A1, Rat | 540 | 0.24 | Binding ≤ 1μM |
| CP11A_RAT | P14137 | Cytochrome P450 11A1, Rat | 2950 | 0.22 | Binding ≤ 10μM |
| C11B1_BOVIN | P15150 | Cytochrome P450 11B1, Bovin | 247 | 0.26 | Binding ≤ 10μM |
| CP17A_RAT | P11715 | Cytochrome P450 17A1, Rat | 589 | 0.24 | Binding ≤ 10μM |
| CP17A_HUMAN | P05093 | Cytochrome P450 17A1, Human | 589 | 0.24 | Binding ≤ 10μM |
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 3980 | 0.21 | Binding ≤ 10μM |
| CP21A_HUMAN | P08686 | Cytochrome P450 21, Human | 4460 | 0.21 | Binding ≤ 10μM |
| CP51A_RAT | Q64654 | Cytochrome P450 51, Rat | 1600 | 0.23 | Binding ≤ 10μM |
| CP7A1_RAT | P18125 | Cytochrome P450 7A1, Rat | 540 | 0.24 | Binding ≤ 10μM |
| CP2A2_RAT | P15149 | Cytochrome P450 2A2, Rat | 1080 | 0.23 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 570 | 0.24 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Activation of gene expression by SREBF (SREBP) | |
| Aflatoxin activation and detoxification | |
| Androgen biosynthesis | |
| Cholesterol biosynthesis | |
| Endogenous sterols | |
| Estrogen biosynthesis | |
| Glucocorticoid biosynthesis | |
| Mineralocorticoid biosynthesis | |
| PPARA activates gene expression | |
| Pregnenolone biosynthesis | |
| Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol | |
| Xenobiotics |
