| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 1st, 2005 | 15 | Yes |
Popular Name: BUFOTENINE BUFOTENINE
Find On: PubMed — Wikipedia — Google
CAS Numbers: 2963-79-3 , 487-93-4 , [2963-79-3]
1H-Indol-5-ol,3-[2-(dimethylamino)ethyl]-
3-(2-Dimethylaminoethyl)-5-hydroxyindole hydrogenoxalate
487-93-4; Bufotenin; Bufotenine; C08299; N,N-Dimethylserotonin
Bufotenine, oxalate salt monohydrate
| 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) | 1.79 | 4.46 | -39.29 | 3 | 3 | 1 | 40 | 205.281 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 3.20e+00 g/l | DrugBank-experimental |
| Patent Database Links | EP1829527; US2008293695; WO2005039546 | ChEBI |
| Reactome Database Links | REACT_15434; REACT_15485; REACT_15553 | ChEBI |
| 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 | 259 | 0.61 | Binding ≤ 10μM |
| 5HT1B-1-E | Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 910 | 0.56 | Binding ≤ 10μM |
| 5HT2A-1-E | Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 380 | 0.60 | Binding ≤ 10μM |
| 5HT2B-1-E | Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 380 | 0.60 | Binding ≤ 10μM |
| 5HT2C-1-E | Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 70 | 0.67 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1200 | 0.55 | Functional ≤ 10μM |
| Z50597-10-O | Rattus Norvegicus (cluster #10 Of 12), Other | Other | 6295 | 0.49 | Functional ≤ 10μM |
| Z80936-1-O | HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other | Other | 1200 | 0.55 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| 5HT1A_RAT | P19327 | Serotonin 1a (5-HT1a) Receptor, Rat | 259 | 0.61 | Binding ≤ 1μM |
| 5HT1B_RAT | P28564 | Serotonin 1b (5-HT1b) Receptor, Rat | 910 | 0.56 | Binding ≤ 1μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 380 | 0.60 | Binding ≤ 1μM |
| 5HT2B_RAT | P30994 | Serotonin 2b (5-HT2b) Receptor, Rat | 380 | 0.60 | Binding ≤ 1μM |
| 5HT2C_RAT | P08909 | Serotonin 2c (5-HT2c) Receptor, Rat | 380 | 0.60 | Binding ≤ 1μM |
| 5HT2C_HUMAN | P28335 | Serotonin 2c (5-HT2c) Receptor, Human | 70 | 0.67 | Binding ≤ 1μM |
| 5HT1A_RAT | P19327 | Serotonin 1a (5-HT1a) Receptor, Rat | 259 | 0.61 | Binding ≤ 10μM |
| 5HT1B_RAT | P28564 | Serotonin 1b (5-HT1b) Receptor, Rat | 910 | 0.56 | Binding ≤ 10μM |
| 5HT2A_RAT | P14842 | Serotonin 2a (5-HT2a) Receptor, Rat | 380 | 0.60 | Binding ≤ 10μM |
| 5HT2B_RAT | P30994 | Serotonin 2b (5-HT2b) Receptor, Rat | 380 | 0.60 | Binding ≤ 10μM |
| 5HT2C_HUMAN | P28335 | Serotonin 2c (5-HT2c) Receptor, Human | 70 | 0.67 | Binding ≤ 10μM |
| 5HT2C_RAT | P08909 | Serotonin 2c (5-HT2c) Receptor, Rat | 380 | 0.60 | Binding ≤ 10μM |
| Z80936 | Z80936 | HEK293 (Embryonic Kidney Fibroblasts) | 1200 | 0.55 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 1318.25674 | 0.55 | Functional ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 1200 | 0.55 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Enzymatic degradation of dopamine by COMT | |
| Enzymatic degradation of Dopamine by monoamine oxidase |
| Description | Species |
|---|---|
| G alpha (i) signalling events | |
| G alpha (q) signalling events | |
| Serotonin receptors |
