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

  

  Dibenzo[a,e]fluorant...

  Check on pubchem

  

  2

  

  Benzo[k]fluoranthene

  Check on pubchem

  

  3

  

  NSC-745887

  Check on drugmap

  

  4

  

  GNF-PF-2307

  Check on drugmap

  49.0%

  ---

  5

  

  Solvent violet 13

  Check on pubchem

  49.0%

  ---

  6

  

  Anthrone

  Check on pubchem

  

  ANTHRONE

  Check on drugmap

  49.0%

  ---

  7

  

  Benzo(J)fluoranthene

  Check on pubchem

  49.0%

  ---

  8

  

  2,6-Dihydroanthra/1,...

  Check on drugmap

  48.9%

  ---

  9

  

  9-amino-7H-dibenzo[d...

  Check on drugmap

  48.9%

  ---

  10

  

  Benzo[b]fluoranthene

  Check on pubchem

  48.9%

  ---

  11

  

  1-Chloro-2-methylant...

  Check on pubchem

  48.9%

  ---

  12

  

  Vat Green 1

  Check on pubchem

  48.9%

  ---

  13

  

  Indeno[1,2,3-cd]pyre...

  Check on pubchem

  48.9%

  ---

  14

  

  NSC-745799

  Check on drugmap

  48.9%

  ---

  15

  

  Fluoranthene

  Check on pubchem

  48.9%

  ---

  16

  

  NSC-745798

  Check on drugmap

  48.9%

  ---

  17

  

  1-amino-2-phenoxyant...

  Check on drugmap

  48.9%

  ---

  18

  

  1-Hydroxyanthraquino...

  Check on pubchem

  48.9%

  ---

  19

  

  1-aminoanthracene-9,...

  Check on drugmap

  48.9%

  ---

  20

  

  NSC-745796

  Check on drugmap

  48.8%

  ---

  21

  

  Acenanthrene-9,10-di...

  Check on drugmap

  48.8%

  ---

  22

  

  2-Aminoanthraquinone

  Check on pubchem

  48.8%

  ---

  23

  

  1-Chloroanthraquinon...

  Check on pubchem

  48.8%

  ---

  24

  

  7-Oxo-7H-dibenzo[de,...

  Check on drugmap

  48.8%

  ---

  25

  

  Acenaphthenequinone

  Check on pubchem

  

  ACENAPHTHOQUINONE

  Check on drugmap

  48.8%

  ---

  26

  

  9-Fluorenone

  Check on pubchem

  

  Fluorenone

  Check on wiki

  48.7%

  ---

  27

  

  9,10-Phenanthrenequi...

  Check on pubchem

  

  Phenanthrene-9,10-di...

  Check on drugmap

  48.7%

  ---

  28

  

  Anthraquinone

  Check on pubchem

  

  ANTHRAQUINONE

  Check on drugmap

  48.7%

  ---

  29

  

  Benzanthrone

  Check on pubchem

  48.7%

  ---

  30

  

  C.I. Vat Yellow 4

  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

    

    4F-PCP

    

    2

    

    indapyrophenidone

    

    Indapyrophenidone

    

    Indapyrophenidone

    

    3

    

    Amitriptyline

    

    Amitriptyline

    

    Amitriptyline

    

    Amitriptyline

    

    4

    

    GSK-1360707F

    

    GSK-1360707

    

    GSK1360707F

    85.1%

    ---

    5

    

    5-bpdi

    

    5-BPDi

    85.1%

    ---

    6

    

    3-Me-4F-α-PHP

    85.0%

    ---

    7

    

    3F-PCP

    

    3-Fluoro-PCP

    85.0%

    ---

    8

    

    3,4-Difluoro U-47700

    85.0%

    ---

    9

    

    5-tert-Butyl-DMT

    85.0%

    ---

    10

    

    25B-NBOEtF

    

    25B-NBO18FEt

    85.0%

    ---

    11

    

    Dichloropane

    

    Dichloropane

    85.0%

    ---

    12

    

    3-Cl-PCP

    

    3-Cl-PCP

    

    3-Chloro-PCP

    85.0%

    ---

    13

    

    pv-10

    

    α-PNP

    84.9%

    ---

    14

    

    Procyclidine

    

    Procyclidine

    

    Procyclidine

    84.8%

    ---

    15

    

    AB-4en-PINACA

    84.7%

    ---

    16

    

    DBT

    

    Dibutyltryptamine

    84.6%

    ---

    17

    

    Desformylflustrabrom...

    

    Desformylflustrabrom...

    84.4%

    ---

    18

    

    Tuclazepam

    

    Tuclazepam

    84.3%

    ---

    19

    

    5-Fluoro-DPT

    84.1%

    ---

  • 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

    

    2,3-HMeMMPEA

    

    2

    

    3-MeO-MA

    

    3-Methoxymethampheta...

    

    3

    

    3-TIM

    

    4

    

    3-TM

    88.6%

    ---

    5

    

    Deterenol

    

    Deterenol

    88.6%

    ---

    6

    

    2-TIM

    88.6%

    ---

    7

    

    1-(2,6-Dimethoxyphen...

    88.6%

    ---

    8

    

    6-Bromo-T

    

    6-Bromotryptamine

    88.6%

    ---

    9

    

    β-HO,Me-2,5-DMPEA

    88.6%

    ---

    10

    

    DESOXY

    

    DESOXY

    88.6%

    ---

    11

    

    N,N-Me-HME

    88.6%

    ---

    12

    

    2C-T

    

    2c-t

    

    2C-T

    

    2C-T

    88.6%

    ---

    13

    

    1-(2-Methoxy-5-methy...

    88.6%

    ---

    14

    

    β,3,4-TMPEA

    88.6%

    ---

    15

    

    DESMETHYL-M

    88.6%

    ---

    16

    

    4B-MAR

    88.6%

    ---

    17

    

    6-Fluoro-AMT

    

    6-Fluoro-AMT

    88.6%

    ---

    18

    

    β,N-Me-2-MPEA

    88.6%

    ---

    19

    

    BO3MM

    88.6%

    ---

    20

    

    N-Me-3,5-DMPEA

    88.6%

    ---

  • 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

    

    4-ho-mpmi

    

    Lucigenol

    

    4-HO-MPMI

    

    2

    

    nefiracetam

    

    Nefiracetam

    

    Nefiracetam

    

    3

    

    methylmorphenate

    

    Methylmorphenate

    

    4

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    39.5%

    ---

    5

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    39.5%

    ---

    6

    

    MiPLA

    

    MIPLA

    

    Methylisopropyllyser...

    39.5%

    ---

    7

    

    4-cmc

    

    4-CMC

    

    4-CMC

    

    4-Chloromethcathinon...

    39.5%

    ---

    8

    

    4-fpp

    

    pFPP

    

    Para-Fluorophenylpip...

    39.5%

    ---

    9

    

    tolibut

    

    Tolibut

    

    Tolibut

    39.4%

    ---

    10

    

    fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    

    Fluoxetine

    39.4%

    ---

    11

    

    2C-T-2

    

    2c-t-2

    

    2C-T-2

    

    2C-T-2

    

    2C-T-2

    39.3%

    ---

    12

    

    ALD-52

    

    ald-52

    

    1-Acetyl-LSD

    

    ALD-52

    

    ALD-52

    39.2%

    ---

    13

    

    Naloxone

    

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

    

    Naloxone

    

    Naloxone

    

    Naloxone

    39.2%

    ---

    14

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    39.2%

    ---

    15

    

    bzp

    

    BZP

    

    Benzylpiperazine

    39.2%

    ---

    16

    

    Methiopropamine

    

    Methiopropamine

    

    Méthiopropamine

    

    Methiopropamine

    39.2%

    ---

    17

    

    3-FA

    

    3-fa

    

    3-FA

    

    3-FA

    

    3-Fluoroamphetamine

    39.1%

    ---

    18

    

    Fentanyl

    

    fentanyl

    

    Fentanyl

    

    Fentanyl

    

    Fentanyl

    

    Fentanyl

    

    Fentanyl

    39.0%

    ---

    19

    

    4-ho-mcpt

    38.9%

    ---

    20

    

    PARGY-LAD

    

    PARGY-LAD

    

    PARGY-LAD

    38.9%

    ---

    21

    

    ethketamine

    

    Ethketamine

    

    N-Ethylnorketamine

    38.8%

    ---

    22

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    38.8%

    ---

    23

    

    PCP

    

    pcp

    

    PCP

    

    Phencyclidine

    

    PCP

    

    Phencyclidine

    

    Phencyclidine

    38.7%

    ---

    24

    

    LSZ

    

    lsz

    

    LA-RR-Az

    

    LA-cis-AZ

    

    LSZ

    

    LSZ

    

    Lysergic acid 2,4-di...

    38.6%

    ---

    25

    

    Iso-LSD

    

    LSD

    

    lsd

    

    LSD

    

    l-LSD

    

    d-iso-LSD

    

    l-iso-LSD

    

    Lysergide

    

    LSD

    

    LYSERGIC ACID DIETHY...

    

    LSD

    38.6%

    ---

    26

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    38.3%

    ---

    27

    

    Alpha-GPC

    

    Choline alfoscerate

    

    Glycerophosphorylcho...

    38.1%

    ---

    28

    

    Cinolazepam

    

    cinolazepam

    

    Cinolazepam

    

    Cinolazepam

    

    Cinolazepam

    38.1%

    ---

    29

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    37.3%

    ---

    30

    

    2-Aminoindane

    

    2-ai

    

    2-AI

    

    2-Aminoindane

    36.7%

    ---

  • 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 terminal methyl

  Product:

  InChI=1S/C16H24ClNO/...

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

  Terminal desaturation

  Product:

  InChI=1S/C16H22ClN/c...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of aromatic carbon ortho to halide group

  Product:

  InChI=1S/C16H24ClNO/...

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

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: InChI=1S/C15H19...

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

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: Methylamine

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

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: InChI=1S/C15H22...

  Metabolite: InChI=1S/C15H22...

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

  Hydroxylation of aromatic carbon meta to halide group

  Product:

  InChI=1S/C16H24ClNO/...

  Enzymes: CYP2A6, CYP2B6, CYP2C9, CYP2C19, CYP2E1, CYP3A4

  Hydroxylation of penultimate aliphatic tertiary carbon

  Product:

  InChI=1S/C16H24ClNO/...

  Enzymes: CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2D6, CYP3A4
  Reactions that metabolism produce from this molecule

  Hydroxylation of terminal methyl

  Product:

  InChI=1S/C16H24ClNO/...

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

  Terminal desaturation

  Product:

  InChI=1S/C16H22ClN/c...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of aromatic carbon ortho to halide group

  Product:

  InChI=1S/C16H24ClNO/...

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

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: InChI=1S/C15H19...

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

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: Methylamine

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

  N-Dealkylation of acyclic secondary amine

  Product:

  Metabolite: InChI=1S/C15H22...

  Metabolite: InChI=1S/C15H22...

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

  Hydroxylation of aromatic carbon meta to halide group

  Product:

  InChI=1S/C16H24ClNO/...

  Enzymes: CYP2A6, CYP2B6, CYP2C9, CYP2C19, CYP2E1, CYP3A4

  Hydroxylation of penultimate aliphatic tertiary carbon

  Product:

  InChI=1S/C16H24ClNO/...

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