| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 16th, 2009 | 34 | Yes |
Popular Name: 4-[4-[hydroxy(diphenyl)methyl]-1-piperidyl]-1-(4-propylphenyl)butan-1-one 4-[4-[hydroxy(diphenyl)methyl]-1…
| 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) | 6.10 | 16.55 | -47.65 | 2 | 3 | 1 | 42 | 456.65 | 10 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2J2-1-E | Cytochrome P450 2J2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 400 | 0.26 | Binding ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 7900 | 0.21 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2J2_HUMAN | P51589 | Cytochrome P450 2J2, Human | 160 | 0.28 | Binding ≤ 1μM |
| CP2J2_HUMAN | P51589 | Cytochrome P450 2J2, Human | 160 | 0.28 | Binding ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 7900 | 0.21 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Fatty acids | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
