Compounds.

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

Hexadecane

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2

Docosanoic acid

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3

Heptadecane

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4

Octadecylamine

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48.6%

5

1-Undecanol

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48.6%

6

Octadecane

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48.6%

7

Nonadecane

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48.6%

8

Eicosane

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48.5%

9

Heneicosane

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48.5%

10

Docosane

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48.5%

11

Tricosane

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48.5%

12

1-Dodecanol

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1-DODECANOL

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48.5%

13

Tetracosane

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48.5%

14

Pentacosane

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48.5%

15

Hexatriacontane

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48.5%

16

Hexacosane

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48.5%

17

Tritriacontane

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48.5%

18

Heptacosane

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48.5%

19

Dotriacontane

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48.5%

20

Octacosane

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48.5%

21

Hentriacontane

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48.5%

22

Nonacosane

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48.5%

23

Triacontane

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48.5%

24

1-Tridecanol

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48.4%

25

1-Tetradecanol

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48.3%

26

1-Hexadecanol

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48.0%

27

1-Tetracosanol

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47.8%

28

Stearyl alcohol

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47.6%

29

Docosanol

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Docosanol

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47.5%

30

1-Eicosanol

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0.0%
Similarities computed based on affinities of molecules with selected proteins docking site.
- 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
  
  2C-T-6
  
  2
  
  5-meo-pyr-t
  
  5-MeO-pyr-T
  
  5-MeO-pyr-T
  
  3
  
  EBT
  
  4
  
  Desipramine
  
  Desipramine
  
  Desipramine
  
  Desipramine
  
  84.9%
  
  5
  
  β-Caryophyllene
  
  Beta-caryophyllene
  
  84.9%
  
  6
  
  5-EtO-MIPT
  
  84.8%
  
  7
  
  Cocaine
  
  cocaine
  
  Cocaine
  
  Pseudococaine
  
  Allococaine
  
  Pseudoallococaine
  
  Cocaine
  
  Cocaïne
  
  Cocaine
  
  Cocaine
  
  84.7%
  
  8
  
  AC-262,536
  
  AC-262,536
  
  84.7%
  
  9
  
  5-HO-PPAT
  
  5-OH-DPAT
  
  5-OH-DPAT
  
  84.7%
  
  10
  
  PCPT
  
  84.6%
  
  11
  
  homomazindol
  
  Homomazindole
  
  84.6%
  
  12
  
  cB-α-PVP
  
  84.6%
  
  13
  
  2C-G-6
  
  84.6%
  
  14
  
  Delucemine
  
  Delucemine
  
  Delucemine
  
  84.5%
  
  15
  
  Dihydrexidine
  
  Dihydrexidine
  
  Dihydrexidine
  
  84.5%
  
  16
  
  Matridin-15-one
  
  Matrine
  
  84.2%
  
  17
  
  6,8-Dimethyl-8,9-did...
  
  AGROCLAVINE
  
  84.2%
  
  18
  
  α-Methyl-DIPT
  
  84.0%
  
  19
  
  6-Methyl-8-methylide...
  
  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
  
  N,N-Me-2,5-HMPEA
  
  2
  
  mpa
  
  2-MeO-MA
  
  Methoxyphenamine
  
  Methoxyphenamine
  
  3
  
  2-Bromosafrole
  
  4
  
  2C-TMA-6
  
  88.6%
  
  5
  
  N-Methylhomoveratryl...
  
  88.6%
  
  6
  
  N-Me-2,6-DMPEA
  
  88.6%
  
  7
  
  2-TIM
  
  88.6%
  
  8
  
  3-TIM
  
  88.6%
  
  9
  
  3,5-DMA
  
  88.6%
  
  10
  
  DESOXY
  
  DESOXY
  
  88.6%
  
  11
  
  2C-D
  
  2c-d
  
  2C-D
  
  2C-D
  
  2C-D
  
  88.6%
  
  12
  
  ψ-2C-D
  
  88.6%
  
  13
  
  6-Me-2,4-DMPEA
  
  88.6%
  
  14
  
  IM
  
  Isomescaline
  
  88.6%
  
  15
  
  N-Me-DMPEA-3
  
  88.6%
  
  16
  
  1-(2,6-Dimethoxyphen...
  
  88.6%
  
  17
  
  BO3MM
  
  88.6%
  
  18
  
  2,3-HMeMMPEA
  
  88.6%
  
  19
  
  BODM
  
  88.5%
  
  20
  
  β,3,4-TMPEA
  
  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
  
  Dextropropoxyphene
  
  propoxyphene
  
  dextropropoxyphene
  
  Propoxyphene
  
  Levopropoxyphene
  
  Propoxyphene
  
  Dextropropoxyphène
  
  Dextropropoxyphene
  
  Dextropropoxyphene
  
  Levopropoxyphene
  
  2
  
  Etazene
  
  etodesnitazene
  
  Etodesnitazene
  
  Etodesnitazene
  
  3
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  4
  
  fluoxetine
  
  Fluoxetine
  
  Fluoxetine
  
  Fluoxetine
  
  Fluoxetine
  
  42.9%
  
  5
  
  2-FA
  
  2-fa
  
  2-FA
  
  2-FA
  
  2-Fluoroamphetamine
  
  42.9%
  
  6
  
  bk-ivp
  
  bk-IVP
  
  42.9%
  
  7
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  42.8%
  
  8
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  42.7%
  
  9
  
  Triazolam
  
  triazolam
  
  Triazolam
  
  Triazolam
  
  Triazolam
  
  42.5%
  
  10
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  42.3%
  
  11
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  42.2%
  
  12
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  42.0%
  
  13
  
  5F-PB-22
  
  5f-pb-22
  
  5F-PB-22
  
  5F-PB-22
  
  5F-PB-22
  
  42.0%
  
  14
  
  1cP-MiPLA
  
  1cP-MIPLA
  
  42.0%
  
  15
  
  1P-LSD
  
  1p-lsd
  
  1P-LSD
  
  1P-LSD
  
  1P-LSD
  
  41.9%
  
  16
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  41.8%
  
  17
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  41.7%
  
  18
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  41.7%
  
  19
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  41.7%
  
  20
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  41.7%
  
  21
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  41.7%
  
  22
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  41.7%
  
  23
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  41.7%
  
  24
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  41.6%
  
  25
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  41.6%
  
  26
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  41.4%
  
  27
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  40.8%
  
  28
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  40.8%
  
  29
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  40.8%
  
  30
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  40.7%
- 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

N-Oxidation of alicyclic tertiary amine

Product:

InChI=1S/C16H20N2O/c...

Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

N-Dealkylation of alicyclic tertiary amine

Product:

InChI=1S/C15H18N2/c1...

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

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C16H20N2O/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C16H20N2O/c...

Enzymes: CYP1A2

Hydroxylation of alicyclic tertiary carbon

Product:

InChI=1S/C16H20N2O/c...

Enzymes: CYP1A2

Hydroxylation of penultimate aliphatic tertiary carbon

Product:

InChI=1S/C16H20N2O/c...

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

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

Product:

InChI=1S/C16H20N2O/c...

Enzymes: CYP2B6, CYP2C19, CYP2D6

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

Product:

InChI=1S/C16H20N2O/c...

Enzymes: CYP2B6, CYP2C19, CYP2D6

Hydroxylation of methyl carbon adjacent to aliphatic ring

Product:

Metabolite: InChI=1S/C16H20...

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

Reactions that metabolism produce from this molecule

N-Oxidation of alicyclic tertiary amine

Product:

InChI=1S/C16H20N2O/c...

Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

N-Dealkylation of alicyclic tertiary amine

Product:

InChI=1S/C15H18N2/c1...

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

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C16H20N2O/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C16H20N2O/c...

Enzymes: CYP1A2

Hydroxylation of alicyclic tertiary carbon

Product:

InChI=1S/C16H20N2O/c...

Enzymes: CYP1A2

Hydroxylation of penultimate aliphatic tertiary carbon

Product:

InChI=1S/C16H20N2O/c...

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

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

Product:

InChI=1S/C16H20N2O/c...

Enzymes: CYP2B6, CYP2C19, CYP2D6

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

Product:

InChI=1S/C16H20N2O/c...

Enzymes: CYP2B6, CYP2C19, CYP2D6

Hydroxylation of methyl carbon adjacent to aliphatic ring

Product:

Metabolite: InChI=1S/C16H20...

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

6,8β-Dimethylergolin...

Festuclavine

Similarities

Hexadecane

Docosanoic acid

Heptadecane

Octadecylamine

1-Undecanol

Octadecane

Nonadecane

Eicosane

Heneicosane

Docosane

Tricosane

1-Dodecanol

1-DODECANOL

Tetracosane

Pentacosane

Hexatriacontane

Hexacosane

Tritriacontane

Heptacosane

Dotriacontane

Octacosane

Hentriacontane

Nonacosane

Triacontane

1-Tridecanol

1-Tetradecanol

1-Hexadecanol

1-Tetracosanol

Stearyl alcohol

Docosanol

Docosanol

1-Eicosanol

2C-T-6

5-meo-pyr-t

5-MeO-pyr-T

5-MeO-pyr-T

EBT

Desipramine

Desipramine

Desipramine

Desipramine

β-Caryophyllene

Beta-caryophyllene

5-EtO-MIPT

Cocaine

cocaine

Cocaine

Pseudococaine

Allococaine

Pseudoallococaine

Cocaine

Cocaïne

Cocaine

Cocaine

AC-262,536

AC-262,536

5-HO-PPAT

5-OH-DPAT

5-OH-DPAT

PCPT

homomazindol

Homomazindole

cB-α-PVP

2C-G-6

Delucemine

Delucemine

Delucemine

Dihydrexidine

Dihydrexidine

Dihydrexidine

Matridin-15-one

Matrine

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

AGROCLAVINE

α-Methyl-DIPT

6-Methyl-8-methylide...

N,N-Me-2,5-HMPEA