| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 21st, 2008 | 16 | Yes |
| 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) | 3.09 | 7.48 | -7.78 | 1 | 3 | 0 | 38 | 216.284 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.09 | 7.93 | -38.68 | 2 | 3 | 1 | 39 | 217.292 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.09 | 7.52 | -9.11 | 1 | 3 | 0 | 38 | 216.284 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP4AB-1-E | Cytochrome P450 4A11 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 23 | 0.67 | Binding ≤ 10μM |
| CP4F2-1-E | Cytochrome P450 4F2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 23 | 0.67 | Binding ≤ 10μM |
| CP1A2-1-E | Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1100 | 0.52 | ADME/T ≤ 10μM |
| CP2D6-2-E | Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 6000 | 0.46 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 883 | 0.53 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP4AB_HUMAN | Q02928 | Cytochrome P450 4A11, Human | 23 | 0.67 | Binding ≤ 1μM |
| CP4F2_HUMAN | P78329 | Cytochrome P450 4F2, Human | 23 | 0.67 | Binding ≤ 1μM |
| CP4AB_HUMAN | Q02928 | Cytochrome P450 4A11, Human | 23 | 0.67 | Binding ≤ 10μM |
| CP4F2_HUMAN | P78329 | Cytochrome P450 4F2, Human | 23 | 0.67 | Binding ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 1100 | 0.52 | ADME/T ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 6000 | 0.46 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 883 | 0.53 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 | |
| CYP2E1 reactions | |
| Eicosanoids | |
| Fatty acids | |
| Methylation | |
| Miscellaneous substrates | |
| PPARA activates gene expression | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Synthesis of Leukotrienes (LT) and Eoxins (EX) | |
| Xenobiotics |
