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Compound InformationSONAR Target prediction
Name:

Doxepin hydrochloride

Unique Identifier:Prest187
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C19ClH22NO
Molecular Weight:293.662 g/mol
X log p:19.313  (online calculus)
Lipinksi Failures1
TPSA12.47
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:2
Rotatable Bond Count:3
Canonical Smiles:Cl.CN(C)CCC=C1c2ccccc2COc2ccccc21
Generic_name:Doxepin
Drug_type:Approved Drug
Pharmgkb_id:PA449409
Kegg_compound_id:C06971
Drugbank_id:APRD00398
Melting_point:184-186 oC
H2o_solubility:4.9 mg/L
Logp:4.189
Cas_registry_number:1668-19-5
Mass_spectrum:http://webbook.nist.gov/cgi/cbook.cgi?Spec=C1668195&Index=0&Type=Mass&Large=on
Drug_category:Anti-anxiety Agents; Antipruritics; Antidepressants; Norepinephrine-Reuptake
Inhibitors; Histamine Antagonists; ATC:N06AA12
Indication:For the treatment of psychoneurotic patients with depression and/or anxiety
Pharmacology:Doxepin, a tricyclic antidepressant of the dibenzoxepin type, is used to treat
depression and anxiety and, topically, pruritus associated with eczema. Doxepin has
substantial anticholinergic and sedative effects.
Mechanism_of_action:The mechanism of action of doxepin is not completely understood. It is thought that
Like amitriptyline, doxepin enhances the actions of norepinephrine and serotonin by
blocking their reuptake at the neuronal membrane. Doxepin may also act on histamine
H1-receptors, resulting in sedative effects, and beta-adrenergic
receptors.
Organisms_affected:Humans and other mammals

Found: 3 nonactive as graph: single | with analogs 2 3 Next >> 
Species: 9606
Condition: TMPPre001
Replicates: 2
Raw OD Value: r im 2188.0000±0
Normalized OD Score: sc h 1.0546±0
Z-Score: 1.2310±0
p-Value: 0.218316
Z-Factor: -3.82255
Fitness Defect: 1.5218
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Prestwick
Plate Number and Position:4|C4
Drug Concentration:50.00 nM
OD Absorbance:0 nm
Robot Temperature:23.70 Celcius
Date:2006-10-10 YYYY-MM-DD
Plate CH Control (+):1024±959.34887
Plate DMSO Control (-):2047±547.49039
Plate Z-Factor:-4.6829
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DBLink | Rows returned: 142 3 Next >> 
3158
4535
14675
667468
667477
5281088

internal high similarity DBLink | Rows returned: 0

active | Cluster 1654 | Additional Members: 10 | Rows returned: 2
SPE01500442 0.333333333333333
SPE01500117 0

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