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

  

  EM-1424

  Check on drugmap

  

  2

  

  Erythrophleine

  Check on pubchem

  

  3

  

  Methyl estradiol-16-...

  Check on drugmap

  

  4

  

  AEF0117

  Check on wiki

  49.2%

  ---

  5

  

  Erythrophlamine hydr...

  Check on pubchem

  49.1%

  ---

  6

  

  16β-(Acetyloxy)-3β,1...

  49.1%

  ---

  7

  

  Wortmannin

  Check on drugmap

  49.1%

  ---

  8

  

  Salvinicin A

  Check on drugmap

  

  Salvinicin A

  Check on drugmap

  49.1%

  ---

  9

  

  Salvinorin B 2,2,2-t...

  Check on drugmap

  49.0%

  ---

  10

  

  2-EPI-2-THIOSALVINOR...

  Check on drugmap

  48.9%

  ---

  11

  

  HERKINORIN

  Check on drugmap

  

  Herkinorin

  Check on wiki

  48.9%

  ---

  12

  

  RB-64

  

  RB-64

  48.9%

  ---

  13

  

  β-Tetrahydropyran sa...

  Check on isomerdesign

  

  Salvinorin B tetrahy...

  Check on drugmap

  48.9%

  ---

  14

  

  2-EPI-2-THIOSALVINOR...

  Check on drugmap

  

  2-EPI-2-THIOSALVINOR...

  Check on drugmap

  48.9%

  ---

  15

  

  Salvinorin B benzylo...

  Check on drugmap

  48.9%

  ---

  16

  

  Salvinorin B 2-metho...

  Check on drugmap

  48.8%

  ---

  17

  

  Salvinorin B

  

  SALVINORIN B

  48.8%

  ---

  18

  

  Salvinorin B tert-bu...

  Check on drugmap

  48.8%

  ---

  19

  

  Salvinorin B butoxym...

  Check on drugmap

  48.8%

  ---

  20

  

  Salvinorin B 1-ethox...

  Check on drugmap

  48.7%

  ---

  21

  

  Salvinorin B methylt...

  Check on drugmap

  48.7%

  ---

  22

  

  Salvinorin B 2-fluor...

  Check on drugmap

  48.7%

  ---

  23

  

  Salvinorin A

  

  Salvinorin A

  

  Salvinorin A

  

  Salvinorin A

  

  Salvinorin A

  48.7%

  ---

  24

  

  Salvinorin B fluorom...

  Check on drugmap

  48.6%

  ---

  25

  

  Salvinorin B isoprop...

  Check on drugmap

  48.6%

  ---

  26

  

  Salvinorin B propoxy...

  Check on drugmap

  48.6%

  ---

  27

  

  Salvinorin B 2-metho...

  Check on drugmap

  48.6%

  ---

  28

  

  DEOXY SALVINORIN A

  Check on drugmap

  48.5%

  ---

  29

  

  Ethoxymethyl salvino...

  

  Salvinorin B ethoxym...

  48.5%

  ---

• 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

    

    MDPEP

    

    2

    

    Pimethixene

    

    3

    

    Fluclotizolam

    

    fluclotizolam

    

    Fluclotizolam

    

    Fluclotizolam

    

    4

    

    17-(Cyclobutylmethyl...

    

    Nalbuphine

    

    Nalbuphine

    85.3%

    ---

    5

    

    N-Benzyl-ethylphenid...

    85.3%

    ---

    6

    

    Samidorphan

    

    ALKS33

    

    Samidorphan

    85.3%

    ---

    7

    

    cialis

    

    Tadalafil

    

    Tadalafil

    

    Tadalafil

    85.3%

    ---

    8

    

    Ro-13-9868

    85.2%

    ---

    9

    

    U-35005

    85.2%

    ---

    10

    

    Ro14-1636

    85.2%

    ---

    11

    

    Flualprazolam

    

    flualprazolam

    

    Flualprazolam

    

    Flualprazolam

    85.1%

    ---

    12

    

    Flubromazolam

    

    flubromazolam

    

    Flubromazolam

    

    Flubromazolam

    85.1%

    ---

    13

    

    α-Hydroxytriazolam

    85.1%

    ---

    14

    

    Fluetizolam

    

    Fluetizolam

    85.1%

    ---

    15

    

    17-(Cyclopropylmethy...

    

    Oxilorphan

    85.1%

    ---

    16

    

    Flubrotizolam

    

    Flubrotizolam

    84.9%

    ---

    17

    

    nitrazolam

    

    Nitrazolam

    

    Nitrazolam

    84.8%

    ---

    18

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    84.6%

    ---

    19

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    83.8%

    ---

  • 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

    

    MM-GEA

    

    2

    

    β,3,4-TMPEA

    

    3

    

    5-Carbamoyl-T

    

    [3H]5-CT

    

    5-Carboxamidotryptam...

    

    4

    

    25H-NMe

    88.7%

    ---

    5

    

    N-Methylhomoveratryl...

    88.7%

    ---

    6

    

    N-Me-DMPEA-3

    88.7%

    ---

    7

    

    4-FPO

    88.7%

    ---

    8

    

    Tryptophol

    88.7%

    ---

    9

    

    BO3MM

    88.7%

    ---

    10

    

    3-MeO-MA

    

    3-Methoxymethampheta...

    88.7%

    ---

    11

    

    F2-MDA

    

    DiFMDA

    88.6%

    ---

    12

    

    β,N-Me-4-MPEA

    88.6%

    ---

    13

    

    1-(2,6-Dimethoxyphen...

    88.6%

    ---

    14

    

    4C-MAR

    88.6%

    ---

    15

    

    N,N-Me-2,5-HMPEA

    88.6%

    ---

    16

    

    IM

    

    Isomescaline

    88.6%

    ---

    17

    

    N-Me-3,5-DMPEA

    88.6%

    ---

    18

    

    2,3-HMeMMPEA

    88.6%

    ---

    19

    

    N-Me-2,6-DMPEA

    88.6%

    ---

    20

    

    3′-F-4-MAR

    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

    

    3-meo-pcpr

    

    3-MeO-PCPr

    

    2

    

    Mirtazapine

    

    Mirtazapine

    

    Mirtazapine

    

    Mirtazapine

    

    Esmirtazapine

    

    3

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    4

    

    Triazolam

    

    triazolam

    

    Triazolam

    

    Triazolam

    

    Triazolam

    39.3%

    ---

    5

    

    Iso-LSD

    

    LSD

    

    lsd

    

    LSD

    

    l-LSD

    

    d-iso-LSD

    

    l-iso-LSD

    

    Lysergide

    

    LSD

    

    LYSERGIC ACID DIETHY...

    

    LSD

    39.2%

    ---

    6

    

    Methylnaphthidate

    

    hdmp-28

    

    HDMP-28

    

    HDMP-28

    39.2%

    ---

    7

    

    THJ-2201

    

    THJ-2201

    

    THJ-2201

    39.1%

    ---

    8

    

    Buprenorphine

    

    buprenorphine

    

    (18R)-17-(Cyclopropy...

    

    Buprénorphine

    

    Buprenorphine

    

    Buprenorphine

    39.0%

    ---

    9

    

    4-AcO-DMT

    

    4-aco-dmt

    

    4-AcO-DMT

    

    4-AcO-DMT

    

    O-Acetylpsilocin

    39.0%

    ---

    10

    

    Sufentanil

    

    sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    39.0%

    ---

    11

    

    THC-O

    

    Δ9-THC acetate

    

    THC-O-acetate

    38.9%

    ---

    12

    

    5F-AKB48

    

    5f-akb48

    

    5F-APINACA

    

    5F-AKB48

    

    5F-APINACA

    38.9%

    ---

    13

    

    JWH-073

    

    JWH-073

    

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

    

    JWH-073

    38.9%

    ---

    14

    

    Salvinorin B methoxy...

    

    Methoxymethyl salvin...

    

    Salvinorin B methoxy...

    

    Salvinorin B methoxy...

    38.9%

    ---

    15

    

    THJ-018

    

    THJ-018

    

    THJ-018

    38.9%

    ---

    16

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    38.9%

    ---

    17

    

    Cinolazepam

    

    cinolazepam

    

    Cinolazepam

    

    Cinolazepam

    

    Cinolazepam

    38.9%

    ---

    18

    

    Desoxypipradrol

    

    2-dpmp

    

    2-DPMP

    

    2-Diphenylmethylpipe...

    

    Desoxypipradrol

    

    Desoxypipradrol

    38.7%

    ---

    19

    

    2-Aminoindane

    

    2-ai

    

    2-AI

    

    2-Aminoindane

    38.5%

    ---

    20

    

    ethketamine

    

    Ethketamine

    

    N-Ethylnorketamine

    38.4%

    ---

    21

    

    ALD-52

    

    ald-52

    

    1-Acetyl-LSD

    

    ALD-52

    

    ALD-52

    38.3%

    ---

    22

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    38.3%

    ---

    23

    

    2C-T-2

    

    2c-t-2

    

    2C-T-2

    

    2C-T-2

    

    2C-T-2

    38.3%

    ---

    24

    

    AB-FUBINACA

    

    ab-fubinaca

    

    AB-FUBINACA

    

    AB-FUBINACA

    

    AB-FUBINACA

    38.2%

    ---

    25

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    38.0%

    ---

    26

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    37.9%

    ---

    27

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    37.8%

    ---

    28

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    37.8%

    ---

    29

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    37.5%

    ---

    30

    

    Naloxone

    

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

    

    Naloxone

    

    Naloxone

    

    Naloxone

    37.5%

    ---

  • 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

  Hydrolysis of carboxylic acid ester

  Product:

  InChI=1S/C22H28O8/c1...

  Enzymes: EC 3.1.1.1

  Hydrolysis of carboxylic acid ester

  Product:

  Metabolite: Methanol

  Enzymes: EC 3.1.1.1

  Hydroxylation of alicyclic secondary carbon

  Product:

  InChI=1S/C23H30O9/c1...

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

  Hydroxylation of alicyclic secondary carbon

  Product:

  InChI=1S/C23H30O9/c1...

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

  Hydroxylation of alicyclic secondary carbon

  Product:

  InChI=1S/C23H30O9/c1...

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

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C23H30O9/c1...

  Enzymes: CYP1A2

  alpha-Hydroxylation of carbonyl group

  Product:

  InChI=1S/C23H30O9/c1...

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

  alpha-Hydroxylation of carbonyl group

  Product:

  InChI=1S/C23H30O9/c1...

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

  alpha-Hydroxylation of carbonyl group

  Product:

  InChI=1S/C23H30O9/c1...

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

  Hydroxylation of methyl carbon adjacent to aliphatic ring

  Product:

  InChI=1S/C23H30O9/c1...

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

  Hydroxylation of methyl carbon adjacent to aliphatic ring

  Product:

  InChI=1S/C23H30O9/c1...

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

  Reduction of ketone to alcohol

  Product:

  InChI=1S/C23H32O8/c1...

  Enzymes: CYP2C9
  Reactions that metabolism produce from this molecule

  Hydrolysis of carboxylic acid ester

  Product:

  InChI=1S/C22H28O8/c1...

  Enzymes: EC 3.1.1.1

  Hydrolysis of carboxylic acid ester

  Product:

  Metabolite: Methanol

  Enzymes: EC 3.1.1.1

  Hydroxylation of alicyclic secondary carbon

  Product:

  InChI=1S/C23H30O9/c1...

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

  Hydroxylation of alicyclic secondary carbon

  Product:

  InChI=1S/C23H30O9/c1...

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

  Hydroxylation of alicyclic secondary carbon

  Product:

  InChI=1S/C23H30O9/c1...

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

  Hydroxylation of heteroalicyclic secondary carbon

  Product:

  InChI=1S/C23H30O9/c1...

  Enzymes: CYP1A2

  alpha-Hydroxylation of carbonyl group

  Product:

  InChI=1S/C23H30O9/c1...

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

  alpha-Hydroxylation of carbonyl group

  Product:

  InChI=1S/C23H30O9/c1...

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

  alpha-Hydroxylation of carbonyl group

  Product:

  InChI=1S/C23H30O9/c1...

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

  Hydroxylation of methyl carbon adjacent to aliphatic ring

  Product:

  InChI=1S/C23H30O9/c1...

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

  Hydroxylation of methyl carbon adjacent to aliphatic ring

  Product:

  InChI=1S/C23H30O9/c1...

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

  Reduction of ketone to alcohol

  Product:

  InChI=1S/C23H32O8/c1...

  Enzymes: CYP2C9