| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 27th, 2004 | 19 | Yes |
Popular Name: 4-(2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)phenol 4-(2-(Dimethylamino)-1-(1-hydrox…
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CAS Numbers: 1062605-69-9 , 142761-11-3 , 300827-87-6 , 386750-22-7 , 93413-62-8 , [386750-22-7] , [93413-62-8]
4-(2-(Dimethylamino)-1-(1-hydroxycyclohexyl)-ethyl)phenol
93413-62-8; D07793; Desvenlafaxine (INN)
Desvenlafaxine Succinate (USAN
Desvenlafaxine succinate monohydrate
DesvenlafaxinesuccinateMonohydrate
DIMETHYLAMINOHYDROXYCYCLOHEXYLETHYLPHENO
INN); Desvenlafaxine Succinate (FDA
O-Desmethylvenlafaxine succinate
| 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) | 3.27 | -1.49 | -33.95 | 3 | 3 | 1 | 44 | 264.389 | 4 | ↓ |
| Hi High (pH 8-9.5) | -0.92 | 10.67 | -29.57 | 1 | 4 | 1 | 46 | 391.516 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.40e+00 g/l | DrugBank-approved |
| Target | 5-HT Receptor | Selleck Chemicals |
| Purity | 95% | Fluorochem |
| Purity | 95+% | Matrix Scientific |
| Indications | antidepressant | KeyOrganics Bioactives |
| Warnings | IRRITANT | Matrix Scientific |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA1A-3-E | Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic | Eukaryotes | 60 | 0.53 | Binding ≤ 10μM |
| Q9WTR4-1-E | Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1160 | 0.44 | Functional ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 180 | 0.50 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA1A_RAT | P43140 | Alpha-1a Adrenergic Receptor, Rat | 60 | 0.53 | Binding ≤ 1μM |
| ADA1A_RAT | P43140 | Alpha-1a Adrenergic Receptor, Rat | 60 | 0.53 | Binding ≤ 10μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 1160 | 0.44 | Functional ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 180 | 0.50 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Adrenoceptors | |
| G alpha (12/13) signalling events | |
| G alpha (q) signalling events |
