| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 24 | Yes |
Popular Name: Paroxetine hydrochloride Paroxetine hydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 110429-35-1 , 110429-35-1; 1156-51-0; 61869-08-7; 78246-49-8 , 217797-14-3 , 61869-08-7 , 64006-44-6 , 72473-26-8 , 78246-49-8 , [61869-08-7] , [64006-44-6]
(-)-(3S,4R)-4-(p-Fluorophenyl)-3-((3,4-(methylenedioxy)phenoxy)methyl)piperidine
(-)-(3S,4R)-4-(p-Fluorophenyl)-3-((3,4-methylenedioxy)phenoxy)methyl)piperidine
(-)-trans-4-(4-Fluorophenyl)-3-(3,4-methylenedioxyphenoxymethyl)piperidine
(-)-trans-4-(p-fluorophenyl)-3-[[3,4-(methylenedioxy)phenoxy]methyl]-piperidine
(3S,4R)-3-((Benzo[d][1,3]dioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidinehydrochloride
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
(3S,4R)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine
(3S-trans)-3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)piperidine
(3S-trans)-3-[(1,3-Benzodioxol-5-yl-oxy)methyl]-4-(4-fluorophenyl)piperidine
(3S-TRANS)-3-[(1,3-BENZODIOXOL-5-YLOXY)METHYL]-4-(4-FLUOROPHENYL)PIPERIDINE
217797-14-3; D05375; Paroxetine mesylate (USAN); Pexeva (TN)
3-(Benzo[1,3]Dioxol-5-Yl-Oxymethyl)-4-(4-Fluoro-Phenyl)-Piperidine Hydrochloride
3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine
3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine
61869-08-7; C07415; Paroxetine
61869-08-7; D02362; Paroxetine (TN); Paroxetine (USP/INN)
CPD001453706; Paroxetine; SAM002548935
FDA); Paroxetine Mesylate (FDA
Paroxetina [INN-Spanish];Paroxetinum [INN-Latin]
Paroxetine hydrochloride hemihydrate
PAROXETINEHYDROCHLORIDEHEMIHYDRATE
Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, (3S,4R)-
Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-, (3S-trans)-
piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-, (3S,4R)-
Piperidine, 3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-, (3S-trans)-
USP); Paroxetine Hydrochloride (USP
| 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) | 4.05 | 7.73 | -53.07 | 2 | 4 | 1 | 44 | 330.379 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Target | 5-HT Receptor | Selleck Chemicals |
| ALOGPS_SOLUBILITY | 8.53e-03 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95+% | Matrix Scientific |
| Therapy | antidepressant | SMDC Iconix |
| Patent Database Links | EP0810224; EP0810225; EP0908186; EP0924205; EP0970955; EP0990655; EP1078637; EP1078925; EP1088550; EP1181933; EP1258253; EP1283200; EP1431287; EP1454901; EP1514559; EP1547650; EP1600156; EP1627639; EP1629835; EP1656938; EP1666465; EP1671628; EP1671972; EP | ChEBI |
| Warnings | IRRITANT | Matrix Scientific |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Enamine; NCC_SUPPLIER_STRUCTURE_ID : 241392092 | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Enamine; SUPPLIER_STRUCTURE_ID: 241392092 | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NORA-1-B | Quinolone Resistance Protein NorA (cluster #1 Of 1), Bacterial | Bacteria | 7000 | 0.30 | Binding ≤ 10μM |
| ADA2A-1-E | Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 6310 | 0.30 | Binding ≤ 10μM |
| ADA2B-1-E | Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 6310 | 0.30 | Binding ≤ 10μM |
| ADA2C-1-E | Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 6310 | 0.30 | Binding ≤ 10μM |
| Q63380-1-E | Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 59 | 0.42 | Binding ≤ 10μM |
| Q9WTR4-2-E | Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic | Eukaryotes | 660 | 0.36 | Binding ≤ 10μM |
| SC6A2-2-E | Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic | Eukaryotes | 90 | 0.41 | Binding ≤ 10μM |
| SC6A3-1-E | Dopamine Transporter (cluster #1 Of 3), Eukaryotic | Eukaryotes | 460 | 0.37 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 4), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1 | 0.53 | Binding ≤ 10μM |
| SC6A4-1-E | Serotonin Transporter (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6 | 0.48 | Functional ≤ 10μM |
| CP2D6-2-E | Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 4850 | 0.31 | ADME/T ≤ 10μM |
| Z104304-1-O | Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other | Other | 5320 | 0.31 | Binding ≤ 10μM |
| Z50185-3-O | Staphylococcus Aureus (cluster #3 Of 4), Other | Other | 10000 | 0.29 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 6310 | 0.30 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 7620 | 0.30 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 98 | 0.41 | Binding ≤ 1μM |
| SC6A3_MOUSE | Q61327 | Dopamine Transporter, Mouse | 0.44 | 0.55 | Binding ≤ 1μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 400 | 0.37 | Binding ≤ 1μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 100 | 0.41 | Binding ≤ 1μM |
| SC6A2_MOUSE | O55192 | Norepinephrine Transporter, Mouse | 20 | 0.45 | Binding ≤ 1μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 33 | 0.44 | Binding ≤ 1μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 0.1 | 0.58 | Binding ≤ 1μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 0.1 | 0.58 | Binding ≤ 1μM |
| Q63380_RAT | Q63380 | Transporter, Rat | 59 | 0.42 | Binding ≤ 1μM |
| Z104304 | Z104304 | Adrenergic Receptor Alpha-1 | 5320 | 0.31 | Binding ≤ 10μM |
| ADA2A_RAT | P22909 | Alpha-2a Adrenergic Receptor, Rat | 6310 | 0.30 | Binding ≤ 10μM |
| ADA2B_RAT | P19328 | Alpha-2b Adrenergic Receptor, Rat | 6310 | 0.30 | Binding ≤ 10μM |
| ADA2C_RAT | P22086 | Alpha-2c Adrenergic Receptor, Rat | 6310 | 0.30 | Binding ≤ 10μM |
| SC6A3_RAT | P23977 | Dopamine Transporter, Rat | 98 | 0.41 | Binding ≤ 10μM |
| SC6A3_MOUSE | Q61327 | Dopamine Transporter, Mouse | 0.44 | 0.55 | Binding ≤ 10μM |
| SC6A3_HUMAN | Q01959 | Dopamine Transporter, Human | 400 | 0.37 | Binding ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 100 | 0.41 | Binding ≤ 10μM |
| Q9WTR4_RAT | Q9WTR4 | Norepinephrine Transporter, Rat | 33 | 0.44 | Binding ≤ 10μM |
| SC6A2_MOUSE | O55192 | Norepinephrine Transporter, Mouse | 20 | 0.45 | Binding ≤ 10μM |
| NORA_STAAU | P0A0J7 | Quinolone Resistance Protein NorA, Staau | 7000 | 0.30 | Binding ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 0.1 | 0.58 | Binding ≤ 10μM |
| SC6A4_HUMAN | P31645 | Serotonin Transporter, Human | 0.1 | 0.58 | Binding ≤ 10μM |
| Q63380_RAT | Q63380 | Transporter, Rat | 59 | 0.42 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 2511.88643 | 0.33 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 160 | 0.40 | Functional ≤ 10μM |
| SC6A4_RAT | P31652 | Serotonin Transporter, Rat | 6.43 | 0.48 | Functional ≤ 10μM |
| Z50185 | Z50185 | Staphylococcus Aureus | 10000 | 0.29 | Functional ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 4850 | 0.31 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Adrenaline signalling through Alpha-2 adrenergic receptor | |
| Adrenaline,noradrenaline inhibits insulin secretion | |
| Adrenoceptors | |
| CYP2E1 reactions | |
| Dopamine clearance from the synaptic cleft | |
| Fatty acids | |
| G alpha (i) signalling events | |
| G alpha (z) signalling events | |
| Miscellaneous substrates | |
| Na+/Cl- dependent neurotransmitter transporters | |
| Xenobiotics |
