Similarities

The following is a set of comparisons to understand the properties of this compound. This is still higly experimental and is still under active development. Please refer to our series of blog posts to fully understand our approach and its limitations. This information is for informational purposes only and should not be construed as medical advice.

• Most structurally similar compounds. The percentage is a measure of how structurally similar those molecules are, which is often strongly correlated with their effects.
  1

  

  Lead chromate

  Check on pubchem

  

  2

  

  Coprexa

  Check on drugmap

  

  3

  

  Copper

  Check on pubchem

  

  4

  

  Copper(II) oxide

  Check on pubchem

  0.0%

  ---

  5

  

  Dioxothiomolybdenum(...

  Check on drugmap

  0.0%

  ---

  6

  

  Copper(II) sulfide

  Check on pubchem

  0.0%

  ---

  7

  

  Cadmium

  Check on pubchem

  0.0%

  ---

  8

  

  Methyl Mercury Ion

  Check on drugmap

  0.0%

  ---

  9

  

  Iron

  Check on pubchem

  

  Iron

  Check on drugmap

  0.0%

  ---

  10

  

  Ferrous oxide

  Check on pubchem

  0.0%

  ---

  11

  

  Ferrous sulfide

  Check on pubchem

  0.0%

  ---

  12

  

  Cu(II) oxide

  Check on pubchem

  0.0%

  ---

  13

  

  Copper sulfide (CuS2...

  Check on pubchem

  0.0%

  ---

  14

  

  Lead chromate oxide ...

  Check on pubchem

  0.0%

  ---

  15

  

  Cadmium oxide

  Check on pubchem

  0.0%

  ---

  16

  

  chromium (VI) trioxi...

  Check on pubchem

  0.0%

  ---

  17

  

  Chromium trioxide

  Check on pubchem

  0.0%

  ---

  18

  

  Chromium dioxide

  Check on pubchem

  0.0%

  ---

  19

  

  Chromium

  Check on pubchem

  0.0%

  ---

  20

  

  Cobaltsulfide

  Check on pubchem

  0.0%

  ---

  21

  

  Cobalt sulfide

  Check on pubchem

  0.0%

  ---

  22

  

  Cobalt(II)oxide

  Check on pubchem

  0.0%

  ---

  23

  

  Cobalt(II) oxide

  Check on pubchem

  0.0%

  ---

  24

  

  Cobalt-60

  Check on pubchem

  

  Cobalt

  Check on pubchem

  0.0%

  ---

  25

  

  Californium

  Check on pubchem

  

  Californium-252

  Check on pubchem

  0.0%

  ---

  26

  

  Cadmium sulphuratum ...

  Check on pubchem

  0.0%

  ---

  27

  

  Cadmium sulfide

  Check on pubchem

  0.0%

  ---

  28

  

  TIP

  Check on drugmap

  0.0%

  ---

  29

  

  HYDROSULFIDE

  Check on drugmap

  0.0%

  ---

  30

  

  Cadmium(2+);oxygen(2...

  Check on pubchem

  0.0%

  ---

• Similarities computed based on affinities of molecules with selected proteins docking site.
  Similar affinitiesLess addictive similar moleculesLess addictive similar molecules bisAffinities Profile
  • List of compounds which have the most similar docking sites affinities. The percentage is a measure of how similar the binding affinities of the molecules are, which should be a proxy to how similarly they interact with the brain.
    1

    

    Org-25935

    

    2

    

    Dioxaphetyl butyrate

    

    Dioxaphetyl butyrate

    

    3

    

    JWH-070

    

    4

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    84.9%

    ---

    5

    

    N,N-Dimethyllysergam...

    

    Dimethyllysergamide

    84.9%

    ---

    6

    

    3-[3-(Methanesulfony...

    

    OSU-6162

    

    OSU-6162

    84.9%

    ---

    7

    

    Pyrrolidinylthiambut...

    

    Pyrrolidinylthiambut...

    84.9%

    ---

    8

    

    3-MeO-PCP

    

    3-meo-pcp

    

    3-MeO-PCP

    

    3-MeO-PCP

    

    3-MeO-PCP

    84.9%

    ---

    9

    

    3-Me-4F-α-PHP

    84.8%

    ---

    10

    

    Chlorpromazine

    

    Chlorpromazine

    

    Chlorpromazine

    

    Chlorpromazine

    84.8%

    ---

    11

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    84.8%

    ---

    12

    

    IPSBT

    84.7%

    ---

    13

    

    Didiavalo

    

    Methadone intermedia...

    84.7%

    ---

    14

    

    LY-404187

    84.7%

    ---

    15

    

    O-2172

    

    O-2172

    84.6%

    ---

    16

    

    DOHP

    84.6%

    ---

    17

    

    4-MeO-PCP

    

    4-meo-pcp

    

    4-MeO-PCP

    

    4-MeO-PCP

    

    4-MeO-PCP

    84.6%

    ---

    18

    

    JWH-030

    

    JWH-030

    84.3%

    ---

    19

    

    Varacin

    84.2%

    ---

  • List of compounds which have the most similar docking sites affinities and have also high dopamine receptor interactions. This is thus a proxy to how much this molecule stimulates the dopamine receptors.
    1

    

    Tryptophol

    

    2

    

    mpa

    

    2-MeO-MA

    

    Methoxyphenamine

    

    Methoxyphenamine

    

    3

    

    N-Me-DMPEA-3

    

    4

    

    4C-MAR

    88.7%

    ---

    5

    

    MM-GEA

    88.7%

    ---

    6

    

    5-Carbamoyl-T

    

    [3H]5-CT

    

    5-Carboxamidotryptam...

    88.7%

    ---

    7

    

    1-(2,6-Dimethoxyphen...

    88.7%

    ---

    8

    

    β,3,4-TMPEA

    88.7%

    ---

    9

    

    25H-NMe

    88.7%

    ---

    10

    

    BO3MM

    88.6%

    ---

    11

    

    3-MeO-MA

    

    3-Methoxymethampheta...

    88.6%

    ---

    12

    

    1-(3,5-Dimethoxyphen...

    88.6%

    ---

    13

    

    N,N-Me-2,5-HMPEA

    88.6%

    ---

    14

    

    4B-MAR

    88.6%

    ---

    15

    

    3′-F-4-MAR

    88.6%

    ---

    16

    

    BODM

    88.6%

    ---

    17

    

    IM

    

    Isomescaline

    88.6%

    ---

    18

    

    N-Methylhomoveratryl...

    88.6%

    ---

    19

    

    2,3-HMeMMPEA

    88.6%

    ---

    20

    

    4-FPO

    88.5%

    ---

  • List of compounds which have the most similar docking sites affinities and have also high dopamine receptor interactions, but now using addictive data predicted by a Machine Learning model. In practive this one is slightly more reliable than the other approach. This is thus a proxy to how much this molecule stimulates the dopamine receptors.
    1

    

    bupropion

    

    Bupropion

    

    Bupropion

    

    Bupropion

    

    Bupropion

    

    2

    

    hot-7

    

    HOT-7

    

    HOT-7

    

    3

    

    bromazepam

    

    Bromazepam

    

    Bromazepam

    

    Bromazepam

    

    4

    

    Diazepam

    

    diazepam

    

    Diazepam

    

    Diazepam

    

    Diazépam

    

    Diazepam

    

    Diazepam

    0.0%

    ---

    5

    

    Doxylamine

    

    doxylamine

    

    Doxylamine

    

    Doxylamine

    

    Doxylamine

    0.0%

    ---

    6

    

    cyclopropylmescaline

    

    Cyclopropylmescaline

    

    Cyclopropylmescaline

    0.0%

    ---

    7

    

    dibutylone

    

    Dibutylone

    

    Dibutylone

    0.0%

    ---

    8

    

    glutethimide

    

    Glutethimide

    

    Glutethimide

    0.0%

    ---

    9

    

    hot-2

    

    HOT-2

    

    HOT-2

    0.0%

    ---

    10

    

    U-47700

    

    u-47700

    

    U-47,700

    

    3,4-dichloro-N-[(1R,...

    

    U-47700

    

    U-47700

    0.0%

    ---

    11

    

    bod

    

    BOD

    

    BOD (psychedelic)

    0.0%

    ---

    12

    

    4-HO-DiPT

    

    4-ho-dipt

    

    4-HO-DIPT

    

    4-HO-DiPT

    

    4-HO-DiPT

    0.0%

    ---

    13

    

    4-HO-DPT

    

    4-ho-dpt

    

    4-HO-DPT

    

    4-HO-DPT

    

    4-HO-DPT

    0.0%

    ---

    14

    

    5-MeO-EiPT

    

    5-meo-eipt

    

    5-MeO-EIPT

    

    5-MeO-EiPT

    0.0%

    ---

    15

    

    Tramadol

    

    tramadol

    

    Tramadol

    

    Tramadol

    

    Tramadol

    

    Tramadol

    

    Tramadol

    0.0%

    ---

    16

    

    nordazepam

    

    Nordazepam

    

    Nordazepam

    

    Nordazepam

    0.0%

    ---

    17

    

    Flubromazolam

    

    flubromazolam

    

    Flubromazolam

    

    Flubromazolam

    0.0%

    ---

    18

    

    nitrazepam

    

    Nitrazepam

    

    Nitrazepam

    

    Nitrazepam

    0.0%

    ---

    19

    

    Zaleplon

    

    sonata

    

    Zaleplon

    

    Zaleplon

    

    Zaleplon

    0.0%

    ---

    20

    

    Sertraline

    

    sertraline

    

    Sertraline

    

    Sertraline

    

    Sertraline

    

    Sertraline

    0.0%

    ---

    21

    

    Promethazine

    

    promethazine

    

    Promethazine

    

    Promethazine

    

    Promethazine

    

    Promethazine

    0.0%

    ---

    22

    

    crl-40-940

    

    CRL-40,940

    

    CRL-40,940

    0.0%

    ---

    23

    

    crl-40-941

    

    CRL-40,941

    

    CRL-40,941

    0.0%

    ---

    24

    

    zolazepam

    

    Zolazepam

    0.0%

    ---

    25

    

    2-mppp

    

    2-MPPP

    

    2-Methyl-1-phenyl-2-...

    0.0%

    ---

    26

    

    3-mec

    

    3-MEC

    0.0%

    ---

    27

    

    4-emc

    

    4-EMC

    

    4-Ethylmethcathinone

    0.0%

    ---

    28

    

    2-me-dmt

    

    2-Methyl-DMT

    

    2,N,N-TMT

    0.0%

    ---

    29

    

    Armodafinil

    

    Modafinil

    

    modafinil

    

    armodafinil

    

    Modafinil

    

    Armodafinil

    

    Modafinil

    

    Armodafinil

    

    Modafinil

    

    Armodafinil

    

    Armodafinil

    

    Modafinil

    0.0%

    ---

    30

    

    α-pbp

    

    α-PBP

    

    Alpha-Pyrrolidinobut...

    0.0%

    ---

  • Binding affinities with a list of 34 predefined docking sites. Those affinities are used to compute the interactions similarities.
    AF-A5X5Y0

    AF-O95264

    AF-P08588

    AF-P08908

    AF-P13945

    AF-P18089

    AF-P21728

    AF-P21918

    AF-P25100

    AF-P28221

    AF-P28566

    AF-P46098

    AF-Q9Y2T6

    P08913_6KUX

    P14416_6CM4

    P18825_6KUW

    P21917_5WIU

    P28222_4IAR

    P28223_6WGT

    P28335_6BQH

    P35462_3PBL

    P41595_4IB4
• Interaction of this molecule with metabolism ?
  Reactions that metabolize this molecule

  Alkyl-OH-glucuronidation

  Product:

  InChI=1S/C20H20F6N2O...

  Enzymes: EC 2.4.1.17

  Sulfation of secondary alcohol

  Product:

  InChI=1S/C14H12F6N2O...

  Enzymes: EC 2.8.2.2

  N-Dealkylation of mixed tertiary amine

  Product:

  InChI=1S/C14H12F6N2O...

  Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

  N-Dealkylation of mixed tertiary amine

  Product:

  InChI=1S/C14H12F6N2O...

  Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

  Oxidation of secondary alcohol to ketone

  Product:

  InChI=1S/C14H10F6N2O...

  Enzymes: CYP1A2, CYP2C9, CYP2C19

  N-Oxidation of alicyclic tertiary amine

  Product:

  InChI=1S/C14H12F6N2O...

  Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C14H12F6N2O...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C14H12F6N2O...

  Enzymes: CYP1A2

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C14H12F6N2O...

  Enzymes: CYP1A2

  Formation of iminium from pyrrolidine ring

  Product:

  InChI=1S/C14H11F6N2O...

  Enzymes: CYP2A6, CYP2B6

  Formation of iminium from pyrrolidine ring

  Product:

  InChI=1S/C14H11F6N2O...

  Enzymes: CYP2A6, CYP2B6

  Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N

  Product:

  InChI=1S/C14H12F6N2O...

  Enzymes: CYP2B6, CYP2C19, CYP2D6

  Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N

  Product:

  InChI=1S/C14H12F6N2O...

  Enzymes: CYP2B6, CYP2C19, CYP2D6

  Degradation of nitrile to carboxamide

  Product:

  InChI=1S/C14H14F6N2O...

  Enzymes: EC 4.2.1.84

  Degradation of nitrile to carboxylic acid

  Product:

  InChI=1S/C14H13F6NO3...

  Enzymes: EC 3.5.5.1
  Reactions that metabolism produce from this molecule

  Alkyl-OH-glucuronidation

  Product:

  InChI=1S/C20H20F6N2O...

  Enzymes: EC 2.4.1.17

  Sulfation of secondary alcohol

  Product:

  InChI=1S/C14H12F6N2O...

  Enzymes: EC 2.8.2.2

  N-Dealkylation of mixed tertiary amine

  Product:

  InChI=1S/C14H12F6N2O...

  Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

  N-Dealkylation of mixed tertiary amine

  Product:

  InChI=1S/C14H12F6N2O...

  Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

  Oxidation of secondary alcohol to ketone

  Product:

  InChI=1S/C14H10F6N2O...

  Enzymes: CYP1A2, CYP2C9, CYP2C19

  N-Oxidation of alicyclic tertiary amine

  Product:

  InChI=1S/C14H12F6N2O...

  Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C14H12F6N2O...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C14H12F6N2O...

  Enzymes: CYP1A2

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C14H12F6N2O...

  Enzymes: CYP1A2

  Formation of iminium from pyrrolidine ring

  Product:

  InChI=1S/C14H11F6N2O...

  Enzymes: CYP2A6, CYP2B6

  Formation of iminium from pyrrolidine ring

  Product:

  InChI=1S/C14H11F6N2O...

  Enzymes: CYP2A6, CYP2B6

  Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N

  Product:

  InChI=1S/C14H12F6N2O...

  Enzymes: CYP2B6, CYP2C19, CYP2D6

  Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N

  Product:

  InChI=1S/C14H12F6N2O...

  Enzymes: CYP2B6, CYP2C19, CYP2D6

  Degradation of nitrile to carboxamide

  Product:

  InChI=1S/C14H14F6N2O...

  Enzymes: EC 4.2.1.84

  Degradation of nitrile to carboxylic acid

  Product:

  InChI=1S/C14H13F6NO3...

  Enzymes: EC 3.5.5.1