| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 4th, 2005 | 13 | Yes |
Popular Name: 3,4-Methylenedioxyamphetamine 3,4-Methylenedioxyamphetamine
Find On: PubMed — Wikipedia — Google
CAS Number: 51497-09-7
| 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) | 1.21 | 2.68 | -44.08 | 3 | 3 | 1 | 46 | 180.227 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 2.83e+00 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT2A-2-E | Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic | Eukaryotes | 3425 | 0.59 | Binding ≤ 10μM |
| 5HT2B-1-E | Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 3425 | 0.59 | Binding ≤ 10μM |
| 5HT2C-1-E | Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3425 | 0.59 | Binding ≤ 10μM |
| Q9WTR4-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 266 | 0.71 | Binding ≤ 10μM |
| SC6A2-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 266 | 0.71 | Binding ≤ 10μM |
| SC6A3-3-E | Dopamine Transporter (cluster #3 Of 3), Eukaryotic | Eukaryotes | 890 | 0.65 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 4), Eukaryotic | Eukaryotes | 996 | 0.65 | Binding ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 890 | 0.65 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 890 | 0.65 | Binding ≤ 1μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 266 | 0.71 | Binding ≤ 1μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 266 | 0.71 | Binding ≤ 1μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 478 | 0.68 | Binding ≤ 1μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 478 | 0.68 | Binding ≤ 1μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 890 | 0.65 | Binding ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 266 | 0.71 | Binding ≤ 10μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 266 | 0.71 | Binding ≤ 10μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 2190 | 0.61 | Binding ≤ 10μM |
| 5HT2B_RAT | P30994 | Serotonin 2b (5-HT2b) Receptor, Rat | 2190 | 0.61 | Binding ≤ 10μM |
| 5HT2C_RAT | P08909 | Serotonin 2c (5-HT2c) Receptor, Rat | 2100 | 0.61 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 478 | 0.68 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 478 | 0.68 | Binding ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 1356 | 0.63 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Dopamine clearance from the synaptic cleft | |
| G alpha (q) signalling events | |
| Na+/Cl- dependent neurotransmitter transporters | |
| Serotonin receptors |
