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

  

  cis-Cinnamoylcocaine

  

  Cinnamoylcocaine

  

  2

  

  Acetylpropionylmorph...

  Check on wiki

  

  3

  

  Aposcopolamine

  Check on wiki

  

  4

  

  H3B-8800

  Check on drugmap

  49.5%

  ---

  5

  

  Cinnamoylecgonine

  

  cis-Cinnamoylecgonin...

  49.5%

  ---

  6

  

  4beta,15-epoxy-mille...

  Check on drugmap

  

  4beta,15-epoxy-mille...

  Check on drugmap

  49.5%

  ---

  7

  

  17-(Prop-2-en-1-yl)-...

  

  Nalorphine

  

  Nalorphine

  

  Nalorphine

  49.5%

  ---

  8

  

  Tacrolimus

  Check on pubchem

  

  Tacrolimus

  Check on drugmap

  

  Tacrolimus

  Check on wiki

  49.5%

  ---

  9

  

  HELENALINMETHACRYLAT...

  Check on drugmap

  49.5%

  ---

  10

  

  waixenicin A

  Check on drugmap

  49.5%

  ---

  11

  

  TURBINATINE

  Check on drugmap

  49.5%

  ---

  12

  

  Allylprodine

  

  Allylprodine

  49.5%

  ---

  13

  

  Mevinacor

  Check on pubchem

  

  Lovastatin

  Check on pubchem

  

  Lovastatin

  Check on drugmap

  49.5%

  ---

  14

  

  N-ALLYLNORGALANTHAMI...

  Check on drugmap

  49.5%

  ---

  15

  

  EUPATORIOPICRIN

  Check on drugmap

  49.5%

  ---

  16

  

  ZK-118182

  Check on drugmap

  49.5%

  ---

  17

  

  CDRI-97/78

  Check on drugmap

  49.5%

  ---

  18

  

  Simvastatin

  Check on pubchem

  

  Simvastatin

  Check on drugmap

  

  Simvastatin

  Check on drugmap

  49.5%

  ---

  19

  

  Eleutherobin

  Check on drugmap

  49.5%

  ---

  20

  

  SQ-109

  Check on drugmap

  49.4%

  ---

  21

  

  Bryostatin-1

  Check on drugmap

  49.4%

  ---

  22

  

  Nalodeine

  Check on wiki

  49.4%

  ---

  23

  

  5-Ethylidenebicyclo[...

  Check on pubchem

  49.4%

  ---

  24

  

  Mevastatin

  Check on drugmap

  49.4%

  ---

  25

  

  RTI-311

  49.4%

  ---

  26

  

  PMID1527791C29

  Check on drugmap

  49.4%

  ---

  27

  

  Diacetylnalorphine

  Check on wiki

  49.4%

  ---

  28

  

  Glycidyl acrylate

  Check on pubchem

  49.4%

  ---

  29

  

  5-Vinyl-2-norbornene

  Check on pubchem

  49.4%

  ---

  30

  

  5-Norbornene-2-methy...

  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

    

    Ephylone

    

    Ephylone

    

    N-Ethylpentylone

    

    2

    

    ETHYL-K

    

    1,3-Benzodioxolyl-N-...

    

    3

    

    BEDA

    

    4

    

    3C-P

    

    3c-p

    

    3C-P

    

    3C-P

    84.0%

    ---

    5

    

    Methallylescaline

    

    methallylescaline

    

    Methallylescaline

    

    Méthallylescaline

    

    Methallylescaline

    83.9%

    ---

    6

    

    5-TASB

    83.9%

    ---

    7

    

    3,3,3-Trifluoroescal...

    83.8%

    ---

    8

    

    1-(2H-1,3-Benzodioxo...

    83.7%

    ---

    9

    

    Dipentylone

    

    Dipentylone

    83.5%

    ---

    10

    

    MPM

    83.5%

    ---

    11

    

    2C-Ph

    83.5%

    ---

    12

    

    3C-E

    

    3c-e

    

    3C-E

    

    3C-E

    

    3C-E

    83.4%

    ---

    13

    

    N-Me-4C-T

    83.4%

    ---

    14

    

    Isobuscaline

    82.8%

    ---

    15

    

    Buscaline

    

    Buscaline

    82.4%

    ---

    16

    

    3C-FE

    82.2%

    ---

    17

    

    3C-TFE

    81.7%

    ---

    18

    

    cyclopropylmescaline

    

    Cyclopropylmescaline

    

    Cyclopropylmescaline

    81.7%

    ---

    19

    

    3C-IP

    80.5%

    ---

  • 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

    

    MDHH-4

    

    2

    

    β,2-HO-5,N-DMeA

    

    3

    

    4-TIM

    

    4

    

    β-HO-2-M-5-MeA

    88.7%

    ---

    5

    

    Pargyline

    

    Pargyline

    

    Pargyline

    88.6%

    ---

    6

    

    2Me3Ph glycidate

    88.6%

    ---

    7

    

    3,5-DMA

    88.5%

    ---

    8

    

    β-HO,Me-2,5-DMPEA

    88.5%

    ---

    9

    

    mpa

    

    2-MeO-MA

    

    Methoxyphenamine

    

    Methoxyphenamine

    88.5%

    ---

    10

    

    BODM

    88.4%

    ---

    11

    

    Tryptophol

    88.4%

    ---

    12

    

    2,3-HMeMMPEA

    88.3%

    ---

    13

    

    BO3MM

    88.3%

    ---

    14

    

    β,3,4-TMPEA

    88.0%

    ---

  • 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

    

    25H-NBOMe

    

    25h-nbome

    

    25H-NBOMe

    

    25H-NBOMe

    

    2

    

    fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    

    3

    

    MiPLA

    

    MIPLA

    

    Methylisopropyllyser...

    

    4

    

    bk-ivp

    

    bk-IVP

    40.2%

    ---

    5

    

    1P-LSD

    

    1p-lsd

    

    1P-LSD

    

    1P-LSD

    

    1P-LSD

    40.2%

    ---

    6

    

    5F-PB-22

    

    5f-pb-22

    

    5F-PB-22

    

    5F-PB-22

    

    5F-PB-22

    40.2%

    ---

    7

    

    Triazolam

    

    triazolam

    

    Triazolam

    

    Triazolam

    

    Triazolam

    40.1%

    ---

    8

    

    AB-FUBINACA

    

    ab-fubinaca

    

    AB-FUBINACA

    

    AB-FUBINACA

    

    AB-FUBINACA

    40.0%

    ---

    9

    

    2C-T-2

    

    2c-t-2

    

    2C-T-2

    

    2C-T-2

    

    2C-T-2

    40.0%

    ---

    10

    

    JWH-018

    

    JWH-018

    

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

    

    JWH-018

    39.9%

    ---

    11

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    39.9%

    ---

    12

    

    2-Aminoindane

    

    2-ai

    

    2-AI

    

    2-Aminoindane

    39.9%

    ---

    13

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    

    Salvinorin A

    39.9%

    ---

    14

    

    THJ-2201

    

    THJ-2201

    

    THJ-2201

    39.7%

    ---

    15

    

    ethketamine

    

    Ethketamine

    

    N-Ethylnorketamine

    39.6%

    ---

    16

    

    Sufentanil

    

    sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    39.5%

    ---

    17

    

    4-AcO-DMT

    

    4-aco-dmt

    

    4-AcO-DMT

    

    4-AcO-DMT

    

    O-Acetylpsilocin

    39.5%

    ---

    18

    

    JWH-073

    

    JWH-073

    

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

    

    JWH-073

    39.5%

    ---

    19

    

    THJ-018

    

    THJ-018

    

    THJ-018

    39.5%

    ---

    20

    

    5F-AKB48

    

    5f-akb48

    

    5F-APINACA

    

    5F-AKB48

    

    5F-APINACA

    39.5%

    ---

    21

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    39.5%

    ---

    22

    

    THC-O

    

    Δ9-THC acetate

    

    THC-O-acetate

    39.5%

    ---

    23

    

    Salvinorin B methoxy...

    

    Methoxymethyl salvin...

    

    Salvinorin B methoxy...

    

    Salvinorin B methoxy...

    39.5%

    ---

    24

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    39.1%

    ---

    25

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    38.5%

    ---

    26

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    38.5%

    ---

    27

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    38.4%

    ---

    28

    

    ALD-52

    

    ald-52

    

    1-Acetyl-LSD

    

    ALD-52

    

    ALD-52

    38.3%

    ---

    29

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    38.2%

    ---

    30

    

    Naloxone

    

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

    

    Naloxone

    

    Naloxone

    

    Naloxone

    38.2%

    ---

  • 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

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C14H21NO4/c...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  O-Dealkylation

  Product:

  Metabolite: Acrolein

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  O-Dealkylation

  Product:

  Metabolite: InChI=1S/C11H17...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  O-Dealkylation

  Product:

  InChI=1S/C13H19NO3/c...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  Epoxidation of alkene

  Product:

  InChI=1S/C14H21NO4/c...

  Enzymes: CYP1A2, CYP2B6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  Hydroxylation of terminal methyl

  Product:

  InChI=1S/C14H21NO4/c...

  Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  Terminal desaturation

  Product:

  InChI=1S/C14H19NO3/c...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4
  Reactions that metabolism produce from this molecule

  Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

  Product:

  InChI=1S/C14H21NO4/c...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  O-Dealkylation

  Product:

  Metabolite: Acrolein

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  O-Dealkylation

  Product:

  Metabolite: InChI=1S/C11H17...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  O-Dealkylation

  Product:

  InChI=1S/C13H19NO3/c...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  Epoxidation of alkene

  Product:

  InChI=1S/C14H21NO4/c...

  Enzymes: CYP1A2, CYP2B6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  Hydroxylation of terminal methyl

  Product:

  InChI=1S/C14H21NO4/c...

  Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  Terminal desaturation

  Product:

  InChI=1S/C14H19NO3/c...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4