| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 6th, 2009 | 25 | No |
Popular Name: (5R)-3-[3-fluoro-4-(3-pyridyl)phenyl]-5-(triazol-1-ylmethyl)oxazolidin-2-one (5R)-3-[3-fluoro-4-(3-pyridyl)ph…
| 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) | 2.09 | 6.92 | -27.23 | 0 | 7 | 0 | 73 | 339.33 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 2.09 | 7.37 | -56.13 | 1 | 7 | 1 | 74 | 340.338 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA-8-E | Monoamine Oxidase A (cluster #8 Of 8), Eukaryotic | Eukaryotes | 300 | 0.37 | Binding ≤ 10μM |
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 6600 | 0.29 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 6800 | 0.29 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AOFA_HUMAN | P21397 | Monoamine Oxidase A, Human | 300 | 0.37 | Binding ≤ 1μM |
| AOFA_HUMAN | P21397 | Monoamine Oxidase A, Human | 300 | 0.37 | Binding ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 6600 | 0.29 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 6800 | 0.29 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| CYP2E1 reactions | |
| Enzymatic degradation of dopamine by COMT | |
| Enzymatic degradation of Dopamine by monoamine oxidase | |
| Fatty acids | |
| Metabolism of serotonin | |
| Miscellaneous substrates | |
| Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2 | |
| Norepinephrine Neurotransmitter Release Cycle | |
| Xenobiotics |
