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

  

  Validamycin A

  Check on pubchem

  

  2

  

  4'-GALACTOSYLLACTOSE

  Check on drugmap

  

  3

  

  Maltosyl-Alpha (1,4)...

  Check on drugmap

  

  4

  

  Mannotetraose

  Check on drugmap

  49.2%

  ---

  5

  

  Acarbose

  Check on drugmap

  49.2%

  ---

  6

  

  Acarbose Derived Hex...

  Check on drugmap

  49.2%

  ---

  7

  

  Netilmicin

  Check on pubchem

  

  Netilmicin

  Check on drugmap

  49.2%

  ---

  8

  

  Gentamicin

  Check on pubchem

  

  Gentamicin

  Check on drugmap

  49.2%

  ---

  9

  

  Kasugamycin

  Check on pubchem

  49.1%

  ---

  10

  

  4,6-Dideoxy-4-Amino-...

  Check on drugmap

  49.1%

  ---

  11

  

  Glucosamine

  Check on pubchem

  

  Glucosamine

  Check on drugmap

  49.1%

  ---

  12

  

  Hygromycin B

  Check on drugmap

  49.1%

  ---

  13

  

  Anti-D

  Check on drugmap

  49.1%

  ---

  14

  

  Gentamicine sulfate

  Check on drugmap

  49.1%

  ---

  15

  

  Sisomicin

  Check on drugmap

  49.1%

  ---

  16

  

  G418

  Check on drugmap

  49.0%

  ---

  17

  

  Amikacin

  Check on pubchem

  

  Amikacin

  Check on drugmap

  49.0%

  ---

  18

  

  Butirosin B

  Check on drugmap

  49.0%

  ---

  19

  

  Arbekacin

  Check on drugmap

  

  Arbekacin

  Check on drugmap

  49.0%

  ---

  20

  

  NK-1001

  Check on drugmap

  48.9%

  ---

  21

  

  LIVIDOMYCIN A

  Check on drugmap

  48.7%

  ---

  22

  

  Kanamycin

  Check on pubchem

  

  Kanamycin

  Check on drugmap

  

  Kanamycin

  Check on drugmap

  48.7%

  ---

  23

  

  Paromomycin

  Check on drugmap

  48.7%

  ---

  24

  

  Apramycin

  Check on drugmap

  48.7%

  ---

  25

  

  Neomycin

  Check on pubchem

  

  Framycetin

  Check on drugmap

  48.6%

  ---

  26

  

  Ribostamycin

  Check on drugmap

  48.6%

  ---

  27

  

  Neamine

  Check on drugmap

  48.6%

  ---

  28

  

  Aminodeoxykanamycin

  Check on drugmap

  48.5%

  ---

  29

  

  Dibekacin

  Check on drugmap

  48.4%

  ---

  30

  

  Tobramycin

  Check on pubchem

  

  Tobramycin

  Check on drugmap

  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

    

    PBT

    

    2

    

    3-Me-PCPy

    

    3-Methyl-PCPy

    

    3-Methyl-PCPy

    

    3

    

    Pridopidine

    

    Pridopidine

    

    4

    

    25B-NBMD

    85.0%

    ---

    5

    

    4-AcO-DET

    

    4-aco-det

    

    4-AcO-DET

    

    4-AcO-DET

    

    4-Acetoxy-DET

    85.0%

    ---

    6

    

    5-HO-DIPT

    

    5-HO-DiPT

    85.0%

    ---

    7

    

    Amineptine

    

    Amineptine

    

    Amineptine

    84.9%

    ---

    8

    

    G-6

    84.9%

    ---

    9

    

    5-HO-DPT

    84.9%

    ---

    10

    

    cB-α-PVP

    84.8%

    ---

    11

    

    β-Caryophyllene

    

    Beta-caryophyllene

    84.8%

    ---

    12

    

    25T7-NBOH

    84.7%

    ---

    13

    

    2-Methyl-AP-237

    84.7%

    ---

    14

    

    5-EtO-DET

    84.5%

    ---

    15

    

    α-Methyl-DIPT

    84.3%

    ---

    16

    

    AC-262,536

    

    AC-262,536

    84.0%

    ---

    17

    

    IPSBT

    84.0%

    ---

    18

    

    6,8-Dimethyl-8,9-did...

    

    AGROCLAVINE

    83.7%

    ---

    19

    

    6,8β-Dimethylergolin...

    

    Festuclavine

    82.7%

    ---

  • 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

    

    6-Fluoro-AMT

    

    6-Fluoro-AMT

    

    2

    

    4C-MAR

    

    3

    

    4B-MAR

    

    4

    

    DESMETHYL-M

    88.6%

    ---

    5

    

    BO3E

    88.6%

    ---

    6

    

    N-Methylhomoveratryl...

    88.6%

    ---

    7

    

    N-Me-DMPEA-3

    88.6%

    ---

    8

    

    4F-MAR

    

    4'-Fluoro-4-methylam...

    88.6%

    ---

    9

    

    25H-NMe

    88.6%

    ---

    10

    

    4-FPO

    88.6%

    ---

    11

    

    1-(2,6-Dimethoxyphen...

    88.6%

    ---

    12

    

    2,3-HMeMMPEA

    88.6%

    ---

    13

    

    3-MeO-MA

    

    3-Methoxymethampheta...

    88.6%

    ---

    14

    

    β,N-Me-2-MPEA

    88.6%

    ---

    15

    

    IM

    

    Isomescaline

    88.5%

    ---

    16

    

    5-Carbamoyl-T

    

    [3H]5-CT

    

    5-Carboxamidotryptam...

    88.5%

    ---

    17

    

    β,3,4-TMPEA

    88.5%

    ---

    18

    

    BO3MM

    88.5%

    ---

    19

    

    3′-F-4-MAR

    88.5%

    ---

    20

    

    1-(3,5-Dimethoxyphen...

    88.4%

    ---

  • 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

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    

    2

    

    MET

    

    met

    

    Methionine

    

    MET

    

    D-Methionine

    

    3

    

    Dextropropoxyphene

    

    propoxyphene

    

    dextropropoxyphene

    

    Propoxyphene

    

    Levopropoxyphene

    

    Propoxyphene

    

    Dextropropoxyphène

    

    Dextropropoxyphene

    

    Dextropropoxyphene

    

    Levopropoxyphene

    

    4

    

    1P-LSD

    

    1p-lsd

    

    1P-LSD

    

    1P-LSD

    

    1P-LSD

    40.6%

    ---

    5

    

    Tapentadol

    

    tapentadol

    

    Tapentadol

    

    Tapentadol

    

    Tapentadol

    

    Tapentadol

    40.6%

    ---

    6

    

    5F-PB-22

    

    5f-pb-22

    

    5F-PB-22

    

    5F-PB-22

    

    5F-PB-22

    40.5%

    ---

    7

    

    mbdb

    

    METHYL-J

    

    MBDB

    40.5%

    ---

    8

    

    3,6-dmpm

    

    3,6-DMPM

    

    2-Phenyl-3,6-dimethy...

    40.5%

    ---

    9

    

    Mexedrone

    

    mexedrone

    

    Mexedrone

    

    Mexedrone

    

    Mexedrone

    40.5%

    ---

    10

    

    JWH-018

    

    JWH-018

    

    1-Pentyl-3-(1-naphth...

    

    JWH-018

    40.5%

    ---

    11

    

    25I-NBOH

    

    25i-nboh

    

    25I-NBOH

    

    25I-NBOH

    

    25I-NBOH

    40.4%

    ---

    12

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    40.3%

    ---

    13

    

    Triazolam

    

    triazolam

    

    Triazolam

    

    Triazolam

    

    Triazolam

    40.1%

    ---

    14

    

    THJ-2201

    

    THJ-2201

    

    THJ-2201

    40.1%

    ---

    15

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    40.0%

    ---

    16

    

    bk-ivp

    

    bk-IVP

    40.0%

    ---

    17

    

    4-AcO-DMT

    

    4-aco-dmt

    

    4-AcO-DMT

    

    4-AcO-DMT

    

    O-Acetylpsilocin

    40.0%

    ---

    18

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    39.8%

    ---

    19

    

    Salvinorin B methoxy...

    

    Methoxymethyl salvin...

    

    Salvinorin B methoxy...

    

    Salvinorin B methoxy...

    39.8%

    ---

    20

    

    THC-O

    

    Δ9-THC acetate

    

    THC-O-acetate

    39.8%

    ---

    21

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    39.8%

    ---

    22

    

    THJ-018

    

    THJ-018

    

    THJ-018

    39.8%

    ---

    23

    

    JWH-073

    

    JWH-073

    

    1-Butyl-3-(1-naphtho...

    

    JWH-073

    39.8%

    ---

    24

    

    5F-AKB48

    

    5f-akb48

    

    5F-APINACA

    

    5F-AKB48

    

    5F-APINACA

    39.8%

    ---

    25

    

    Mirtazapine

    

    Mirtazapine

    

    Mirtazapine

    

    Mirtazapine

    

    Esmirtazapine

    39.8%

    ---

    26

    

    Sufentanil

    

    sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    39.6%

    ---

    27

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    39.5%

    ---

    28

    

    Naloxone

    

    3,14-Dihydroxy-17-(p...

    

    Naloxone

    

    Naloxone

    

    Naloxone

    39.5%

    ---

    29

    

    2C-T-2

    

    2c-t-2

    

    2C-T-2

    

    2C-T-2

    

    2C-T-2

    39.4%

    ---

    30

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    39.1%

    ---

  • 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

  N-Oxidation of alicyclic tertiary amine

  Product:

  InChI=1S/C16H16N2O/c...

  Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

  N-Dealkylation of alicyclic tertiary amine

  Product:

  InChI=1S/C15H14N2/c1...

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

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C16H16N2O/c...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C16H16N2O/c...

  Enzymes: CYP1A2

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

  Product:

  InChI=1S/C16H16N2O/c...

  Enzymes: CYP2B6, CYP2C19, CYP2D6

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

  Product:

  InChI=1S/C16H16N2O/c...

  Enzymes: CYP2B6, CYP2C19, CYP2D6
  Reactions that metabolism produce from this molecule

  N-Oxidation of alicyclic tertiary amine

  Product:

  InChI=1S/C16H16N2O/c...

  Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

  N-Dealkylation of alicyclic tertiary amine

  Product:

  InChI=1S/C15H14N2/c1...

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

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C16H16N2O/c...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C16H16N2O/c...

  Enzymes: CYP1A2

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

  Product:

  InChI=1S/C16H16N2O/c...

  Enzymes: CYP2B6, CYP2C19, CYP2D6

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

  Product:

  InChI=1S/C16H16N2O/c...

  Enzymes: CYP2B6, CYP2C19, CYP2D6