| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 18th, 2008 | 23 | 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) | 3.78 | 9.6 | -63.44 | 2 | 4 | 1 | 56 | 330.791 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 3.70e-03 g/l | DrugBank-experimental |
| Indications | antiparkinsons | KeyOrganics Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA-4-E | Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic | Eukaryotes | 5940 | 0.32 | Binding ≤ 10μM |
| AOFB-4-E | Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic | Eukaryotes | 100 | 0.43 | Binding ≤ 10μM |
| CP1A2-1-E | Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5000 | 0.32 | ADME/T ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5000 | 0.32 | ADME/T ≤ 10μM |
| CP2CJ-1-E | Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5000 | 0.32 | ADME/T ≤ 10μM |
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5000 | 0.32 | ADME/T ≤ 10μM |
| CP2E1-3-E | Cytochrome P450 2E1 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 5000 | 0.32 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 5000 | 0.32 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFB_HUMAN | P27338 | Monoamine Oxidase B, Human | 100 | 0.43 | Binding ≤ 1μM |
| AOFB_RAT | P19643 | Monoamine Oxidase B, Rat | 13 | 0.48 | Binding ≤ 1μM |
| AOFA_RAT | P21396 | Monoamine Oxidase A, Rat | 5940 | 0.32 | Binding ≤ 10μM |
| AOFB_HUMAN | P27338 | Monoamine Oxidase B, Human | 100 | 0.43 | Binding ≤ 10μM |
| AOFB_RAT | P19643 | Monoamine Oxidase B, Rat | 13 | 0.48 | Binding ≤ 10μM |
| CP1A2_HUMAN | P05177 | Cytochrome P450 1A2, Human | 5000 | 0.32 | ADME/T ≤ 10μM |
| CP2CJ_HUMAN | P33261 | Cytochrome P450 2C19, Human | 5000 | 0.32 | ADME/T ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 5000 | 0.32 | ADME/T ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 5000 | 0.32 | ADME/T ≤ 10μM |
| CP2E1_HUMAN | P05181 | Cytochrome P450 2E1, Human | 5000 | 0.32 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 5000 | 0.32 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2 | |
| CYP2E1 reactions | |
| Fatty acids | |
| Methylation | |
| Miscellaneous substrates | |
| Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2 | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
