| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 1st, 2009 | 18 | Yes |
Popular Name: (4aR,10bR)-rel-4-Propyl-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazin-9-ol (4aR,10bR)-rel-4-Propyl-2,3,4,4a…
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CAS Numbers: 112960-16-4 , 123594-64-9 , 300576-59-4
(4aR,10bR)-rel-4-Propyl-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazin-9-ol hydrochloride
| 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) | 2.00 | 1.22 | -5.81 | 1 | 4 | 0 | 42 | 249.31 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT1A-1-E | Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1670 | 0.45 | Binding ≤ 10μM |
| DRD3-1-E | Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1 | 0.70 | Binding ≤ 10μM |
| DRD3-1-E | Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 78 | 0.55 | Binding ≤ 10μM |
| DRD4-2-E | Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 169 | 0.53 | Binding ≤ 10μM |
| DRD2-1-E | Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6 | 0.64 | Functional ≤ 10μM |
| DRD3-1-E | Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 0 | 0.00 | Functional ≤ 10μM |
| DRD2-2-E | Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic | Eukaryotes | 900 | 0.47 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 123 | 0.54 | Binding ≤ 1μM |
| DRD3_HUMAN | P35462 | Dopamine D3 Receptor, Human | 1.1 | 0.70 | Binding ≤ 1μM |
| DRD4_HUMAN | P21917 | Dopamine D4 Receptor, Human | 169 | 0.53 | Binding ≤ 1μM |
| DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 1180 | 0.46 | Binding ≤ 10μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 123 | 0.54 | Binding ≤ 10μM |
| DRD3_HUMAN | P35462 | Dopamine D3 Receptor, Human | 1.1 | 0.70 | Binding ≤ 10μM |
| DRD4_HUMAN | P21917 | Dopamine D4 Receptor, Human | 169 | 0.53 | Binding ≤ 10μM |
| 5HT1A_RAT | P19327 | Serotonin 1a (5-HT1a) Receptor, Rat | 1670 | 0.45 | Binding ≤ 10μM |
| DRD2_RAT | P61169 | Dopamine D2 Receptor, Rat | 5.7 | 0.64 | Functional ≤ 10μM |
| DRD2_HUMAN | P14416 | Dopamine D2 Receptor, Human | 42 | 0.57 | Functional ≤ 10μM |
| DRD3_RAT | P19020 | Dopamine D3 Receptor, Rat | 0.36 | 0.73 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine receptors | |
| G alpha (i) signalling events |
