623
  Mrv0541 02231214492D          

 30 33  0  0  0  0            999 V2000
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    8.4328   -1.1584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2631   -2.5840    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5608   -1.4561    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    3.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2216   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504   -3.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -3.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878   -1.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   -1.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1352   -2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4843   -3.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8480   -1.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
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  3 30  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00623

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2

> <INCHI_KEY>
PLDUPXSUYLZYBN-UHFFFAOYSA-N

> <FORMULA>
C22H26F3N3OS

> <MOLECULAR_WEIGHT>
437.522

> <EXACT_MASS>
437.174867774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8662797517690142

> <JCHEM_AVERAGE_POLARIZABILITY>
44.91856261417957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethan-1-ol

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
3.965821614666666

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593097818121176

> <JCHEM_PKA_STRONGEST_BASIC>
7.811428251633431

> <JCHEM_POLAR_SURFACE_AREA>
29.950000000000003

> <JCHEM_REFRACTIVITY>
117.26760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00623

> <SECONDARY_ACCESSION_NUMBERS>
APRD00633

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fluphenazine

> <SYNONYMS>
1-(2-hydroxyethyl)-4-(3-(trifluoromethyl-10-phenothiazinyl)propyl)-piperazine; 10-(3-(2-hydroxyethyl)piperazinopropyl)-2-(trifluoromethyl)phenothiazine; 10-(3'-(4''-(β-hydroxyethyl)-1''-piperazinyl)-propyl)-3-trifluoromethylphenothiazine; 2-(4-(3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl)-1-piperazinyl)ethanol; 2-(trifluoromethyl)-10-(3-(1-(β-hydroxyethyl)-4-piperazinyl)propyl)phenothiazine; 4-(3-(-trifluoromethyl-10-phenothiazyl)-propyl)-1-piperazineethanol; 4-(3-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)propyl)-1-piperazineethanol; 4-(3-(2-trifluoromethyl-10-phenothiazyl)-propyl)-1-piperazineethanol; Flufenazina; Fluorfenazine; Fluorophenazine; Fluorphenazine; Fluphenazin; Fluphénazine; Fluphenazine; Fluphenazinum; Triflumethazine

> <PRODUCTS>
Apo Fluphenazine Tab 2.5mg; Apo-fluphenazine Injectable; Fluphenazine; Fluphenazine 1 Tab 1mg; Fluphenazine 2 Tab 2mg; Fluphenazine 5 Tab 5mg; Fluphenazine Decanoate; Fluphenazine Decanoate Injection B.P.; Fluphenazine Decanoate Injection, USP; Fluphenazine Hydrochloride; Fluphenazine Omega; Fluphenazine decanoate; Fluphenazine hydrochloride; Modecate Concentrate; Modecate Inj 25mg/ml; Moditen Enanthate Inj 25mg/ml; Moditen HCl Tab 10mg; PMS Fluphenazine Tab 1mg; PMS Fluphenazine Tab 2mg; PMS Fluphenazine Tab 5mg; PMS-fluphenazine Decanoate; PMS-fluphenazine Decanoate Inj (bp) 25mg/ml; PMS-fluphenazine Elixir 0.5mg/ml; Prolixin; Prolixin Decanoate; Rho-fluphenazine Decanoate Inj-25mg/ml Im Sc; Rho-fluphenazine Decanoate Inj.conc-100mg/ml

> <INTERNATIONAL_BRANDS>
Anatensol; Dapotum D; Fludecasin; Fludecate; Flumezin; Funazine; Lyogen; Lyogen Depot; Lyogen Retard; Metoten; Modecate; Moditen; Moditen Depo; Permitil

> <SALTS>
Fluphenazine decanoate; Fluphenazine enanthate; Fluphenazine hydrochloride

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