| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 13th, 2010 | 21 | Yes |
Popular Name: (1R,2S)-2-(methylaminomethyl)-1-(o-tolylsulfanyl)indan-2-ol (1R,2S)-2-(methylaminomethyl)-1-…
| 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) | 3.56 | 7.44 | -47.57 | 3 | 2 | 1 | 37 | 300.447 | 4 | ↓ |
| Hi High (pH 8-9.5) | 3.56 | 6.02 | -5.59 | 2 | 2 | 0 | 32 | 299.439 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A2-2-E | Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic | Eukaryotes | 10 | 0.53 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 4700 | 0.36 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1400 | 0.39 | Binding ≤ 10μM |
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 400 | 0.43 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 10 | 0.53 | Binding ≤ 1μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 4700 | 0.36 | Binding ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 10 | 0.53 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 1400 | 0.39 | Binding ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 400 | 0.43 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Dopamine clearance from the synaptic cleft | |
| Fatty acids | |
| Miscellaneous substrates | |
| Na+/Cl- dependent neurotransmitter transporters | |
| Xenobiotics |
