| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 12th, 2010 | 26 | Yes |
Popular Name: 1-(6-fluorospiro[chromane-2,4'-piperidine]-1'-yl)-3-phenyl-propan-1-one 1-(6-fluorospiro[chromane-2,4'-p…
| 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) | 4.78 | 11.7 | -9.58 | 0 | 3 | 0 | 30 | 353.437 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HYES-2-E | Epoxide Hydrolase 2 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 10 | 0.43 | Binding ≤ 10μM |
| SCN5A-1-E | Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic | Eukaryotes | 10000 | 0.27 | Binding ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10000 | 0.27 | ADME/T ≤ 10μM |
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10000 | 0.27 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HYES_HUMAN | P34913 | Epoxide Hydratase, Human | 3 | 0.46 | Binding ≤ 1μM |
| HYES_RAT | P80299 | Epoxide Hydrolase 2, Rat | 10 | 0.43 | Binding ≤ 1μM |
| HYES_HUMAN | P34913 | Epoxide Hydratase, Human | 3 | 0.46 | Binding ≤ 10μM |
| HYES_RAT | P80299 | Epoxide Hydrolase 2, Rat | 10 | 0.43 | Binding ≤ 10μM |
| SCN5A_HUMAN | Q14524 | Sodium Channel Protein Type V Alpha Subunit, Human | 10000 | 0.27 | Binding ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 10000 | 0.27 | ADME/T ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 10000 | 0.27 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Fatty acids | |
| Interaction between L1 and Ankyrins | |
| Miscellaneous substrates | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
