| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 11th, 2004 | 12 | Yes |
Popular Name: DNC014525 DNC014525
Find On: PubMed — Wikipedia — Google
CAS Numbers: 285992-14-5 , 499-44-5
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)-; LS-56188; beta-Isopropyltropolone
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-7-(1-methylethyl)- (9CI)
| 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) | 1.58 | 4.86 | -8.7 | 1 | 2 | 0 | 37 | 164.204 | 1 | ↓ |
| Mid Mid (pH 6-8) | 2.27 | 5.56 | -47.62 | 0 | 2 | -1 | 40 | 163.196 | 1 | ↓ |
| Mid Mid (pH 6-8) | 1.58 | 5.66 | -49.54 | 0 | 2 | -1 | 40 | 163.196 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TYRO-3-F | Tyrosinase (cluster #3 Of 8), Fungal | Fungi | 9530 | 0.59 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TYRO_AGABI | O42713 | Tyrosinase, Agabi | 3300 | 0.64 | Binding ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.