| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 17th, 2009 | 23 | Yes |
Popular Name: DNC010758 DNC010758
None
| 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) | 3.16 | 8.78 | -101.73 | 3 | 5 | 2 | 56 | 308.385 | 3 | ↓ |
| Hi High (pH 8-9.5) | 2.13 | 7.16 | -11.28 | 1 | 5 | 0 | 50 | 306.369 | 4 | ↓ |
| Hi High (pH 8-9.5) | 3.16 | 6.26 | -38.79 | 2 | 5 | 1 | 55 | 307.377 | 3 | ↓ |
| Mid Mid (pH 6-8) | 3.16 | 9.24 | -164.57 | 4 | 5 | 3 | 57 | 309.393 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NQO2-1-E | Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 830 | 0.37 | Binding ≤ 10μM |
| Z80928-1-O | HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 2), Other | Other | 3 | 0.52 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NQO2_HUMAN | P16083 | Quinone Reductase 2, Human | 115 | 0.42 | Binding ≤ 1μM |
| NQO2_HUMAN | P16083 | Quinone Reductase 2, Human | 115 | 0.42 | Binding ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 0.6 | 0.56 | ADME/T ≤ 10μM |
