| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 22nd, 2008 | 11 | Yes |
Popular Name: 2-Propyn-1-amine, N-methyl-3-(3-pyridinyl)- (9CI) 2-Propyn-1-amine, N-methyl-3-(3-…
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CAS Number: 228271-92-9
| 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) | 0.69 | 4.13 | -43.52 | 2 | 2 | 1 | 29 | 147.201 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 0.69 | 4.41 | -86.78 | 3 | 2 | 2 | 31 | 148.209 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2A6-1-E | Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic | Eukaryotes | 890 | 0.77 | ADME/T ≤ 10μM |
| CP2C9-3-E | Cytochrome P450 2C9 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 6300 | 0.66 | ADME/T ≤ 10μM |
| Z104283-2-O | Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other | Other | 2285 | 0.72 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104283 | Z104283 | Neuronal Acetylcholine Receptor; Alpha4/beta2 | 2285 | 0.72 | Binding ≤ 10μM |
| CP2A6_HUMAN | P11509 | Cytochrome P450 2A6, Human | 2700 | 0.71 | ADME/T ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 6300 | 0.66 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.