| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 21 | Yes |
Popular Name: Doxepin hydrochloride Doxepin hydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1229-29-4 , 1229-29-4, 1668-19-5 [dox , 1229-29-4, 1668-19-5 [doxepin], 4698-39-9 [(//E//)-isomer], 25127-31-5 [(//Z//)-isomer] , 1668-19-5 , 25127-31-5 , 347840-07-7 , [1229-29-4]
(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
11-(3-Dimethylaminopropylidene)-6,11-dihydrodibenz[b,e]oxepine hydrochloride
1229-29-4; D00814; Doxepin hydrochloride (USP); Sinequan (TN); Zonalon (TN)
1668-19-5; D07875; Doxepin (INN); Sinequan (TN)
25127-31-5; Cidoxepin hydrochloride (USAN); D03491
3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine; Doxepin
Cidoxepin (INN); Cidoxepin HCl (USAN)
Cidoxepin (INN); Cidoxepin Hydrochloride (USAN)
CPD000449270; Doxepin; SAM001246976
dimethyl(3-{9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}propyl)amine
Doxepina [INN-Spanish];Doxepine;Doxepinum [INN-Latin]
| 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) | 3.86 | 11.17 | -40.89 | 1 | 2 | 1 | 14 | 280.391 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 4.852 | Bitter DB |
| ALOGPS_SOLUBILITY | 3.19e-02 g/l | DrugBank-approved |
| Therapy | antidepressant | SMDC MicroSource |
| Patent Database Links | EP1078637; EP1627639; EP1655029; EP1671628; EP1815846; EP1829527; EP1829528; EP1844769; EP1867641; EP1946777; EP1990639; US2004142904; US2004171682; US2004254182; US2005070552; US2005281845; US2006135511; US2006148790; US2006258715; US2006258721; US200719 | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100107; 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100107; SALT: 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2-2-E | HERG (cluster #2 Of 5), Eukaryotic | Eukaryotes | 6457 | 0.35 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2_HUMAN | Q12809 | HERG, Human | 6456.54229 | 0.35 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Voltage gated Potassium channels |
