| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 7th, 2004 | 12 | Yes |
Popular Name: 2,6-DIMETHYLNAPHTHALENE 2,6-DIMETHYLNAPHTHALENE
Find On: PubMed — Wikipedia — Google
CAS Numbers: 28804-88-8 , 581-42-0 , [581-42-0]
2,6-Dimethylnaphthalene; 581-42-0; C14330
2,6-DMN; 2,6-Dimethylnaphthalene
| 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) | 3.99 | 1.96 | -3.58 | 0 | 0 | 0 | 0 | 156.228 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 111 | TCI |
| Purity | 95% | Fluorochem |
| Patent Database Links | EP1188733 | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2A5-1-E | Cytochrome P450 2A5 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1700 | 0.67 | ADME/T ≤ 10μM |
| CP2A6-1-E | Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic | Eukaryotes | 10000 | 0.58 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2A5_MOUSE | P20852 | Cytochrome P450 2A5, Mouse | 1698.24365 | 0.67 | ADME/T ≤ 10μM |
| CP2A6_HUMAN | P11509 | Cytochrome P450 2A6, Human | 10000 | 0.58 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.