| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 21st, 2009 | 14 | No |
Popular Name: Benzaldehyde, 3,4-dihydroxy-5-(trifluoromethyl)- (9CI) Benzaldehyde, 3,4-dihydroxy-5-(t…
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CAS Number: 116314-64-8
| 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) | 1.81 | 1.43 | -36.92 | 1 | 3 | -1 | 60 | 205.111 | 2 | ↓ |
| Lo Low (pH 4.5-6) | 1.81 | 0.77 | -9.48 | 2 | 3 | 0 | 58 | 206.119 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| COMT-1-E | Catechol O-methyltransferase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2300 | 0.56 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| COMT_RAT | P22734 | Catechol O-methyltransferase, Rat | 2300 | 0.56 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Enzymatic degradation of dopamine by COMT | |
| Enzymatic degradation of Dopamine by monoamine oxidase | |
| Methylation |
No pre-computed analogs available. Try a structural similarity search.