| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 21st, 2008 | 27 | Yes |
Popular Name: 1-[2-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxy-propoxy]phenyl]ethanone 1-[2-[(2R)-3-[4-(4-fluorophenyl)…
| 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) | 2.98 | 6.39 | -14.34 | 1 | 5 | 0 | 53 | 372.44 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MDR1-1-E | P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 2087 | 0.29 | Binding ≤ 10μM |
| Z80066-1-O | CCRF-CEM/VCR-1000 (cluster #1 Of 1), Other | Other | 3840 | 0.28 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 2087 | 0.29 | Binding ≤ 10μM |
| Z80066 | Z80066 | CCRF-CEM/VCR-1000 | 3840 | 0.28 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Abacavir transmembrane transport | |
| ABC-family proteins mediated transport |
