| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 30th, 2008 | 14 | No |
Popular Name: 3,5-Dinitrocatechol 3,5-Dinitrocatechol
Find On: PubMed — Wikipedia — Google
CAS Number: 7659-29-2
| 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) | 1.04 | 2.72 | -32.62 | 1 | 8 | -1 | 135 | 199.098 | 2 | ↓ |
| Lo Low (pH 4.5-6) | 1.04 | 1.65 | -9.97 | 2 | 8 | 0 | 132 | 200.106 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| mp | 208 | MolMall (formerly Molecular Diversity Preservation International) |
| ALOGPS_SOLUBILITY | 6.05e-01 g/l | DrugBank-experimental |
| Therapy | Selective inhibitor of catechol O-methyl | SMDC MicroSource |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| COMT-1-E | Catechol O-methyltransferase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 12 | 0.79 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| COMT_RAT | P22734 | Catechol O-methyltransferase, Rat | 12 | 0.79 | Binding ≤ 1μM |
| COMT_RAT | P22734 | Catechol O-methyltransferase, Rat | 12 | 0.79 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Enzymatic degradation of dopamine by COMT | |
| Enzymatic degradation of Dopamine by monoamine oxidase | |
| Methylation |
