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

Dibenzo[a,e]fluorant...

Check on pubchem

2

CBIQ

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3

Pyrene

Check on pubchem

4

10-Methylbenz[a]anth...

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48.8%

5

9-Methylbenz(A)anthr...

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48.8%

6

Benzo[G]chrysene

Check on pubchem

48.7%

7

Dibenzo[a,l]pyrene

Check on pubchem

48.7%

8

Phenanthrene

Check on pubchem

48.7%

9

Dibenzo[a,e]pyrene

Check on pubchem

48.7%

10

12-Methylbenz(a)anth...

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48.7%

11

Benzo[e]pyrene

Check on pubchem

48.7%

12

Perylene

Check on pubchem

48.7%

13

NSC-99528

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48.7%

14

7-Methylbenz[a]anthr...

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48.7%

15

5-Methylchrysene

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48.7%

16

8-Methylbenz[a]anthr...

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48.7%

17

3-Phenanthren-9-yl-p...

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48.7%

18

Chrysene

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48.7%

19

Benzo[a]pyrene

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Benzo(a)pyrene

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48.7%

20

Dibenzo(A,H)pyrene

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48.6%

21

Dibenzo(A,I)pyrene

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48.6%

22

Benz[a]anthracene

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48.6%

23

Dibenzo[b,k]chrysene

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48.6%

24

Benzo[c]chrysene

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48.6%

25

Acridine

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48.6%

26

Dibenz[a,h]anthracen...

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48.6%

27

Benz[c]acridine

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48.2%

28

Dibenz[c,h]acridine

Check on pubchem

48.2%

29

Dibenz[a,j]acridine

Check on pubchem

48.2%

30

Dibenz[a,h]acridine

Check on pubchem

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
  
  Morphine
  
  morphine
  
  17-Methyl-7,8-didehy...
  
  Morphine
  
  Morphine
  
  Morphine
  
  Morphine
  
  (+)-Morphine
  
  2
  
  PCPT
  
  3
  
  Dieticyclidine
  
  Dieticyclidine
  
  4
  
  25TFM-NBOMe
  
  25TFM-NBOMe
  
  85.1%
  
  5
  
  Matridin-15-one
  
  Matrine
  
  85.1%
  
  6
  
  Lysergic acid methyl...
  
  85.1%
  
  7
  
  Apomorphine
  
  Apomorphine
  
  Apomorphine
  
  Apomorphine
  
  85.1%
  
  8
  
  Faxeladol
  
  Faxeladol
  
  85.1%
  
  9
  
  2C-G-6
  
  85.1%
  
  10
  
  ALIPT
  
  85.0%
  
  11
  
  2C-T-7-FLY
  
  85.0%
  
  12
  
  dalt
  
  DALT
  
  DALT
  
  84.9%
  
  13
  
  5-Fluoro-MPMI
  
  5F-MPMI
  
  84.8%
  
  14
  
  2,6-Dichloromescalin...
  
  84.7%
  
  15
  
  Iodocyanopindolol
  
  [125I]ICYP
  
  84.7%
  
  16
  
  N-Propylnorketamine
  
  84.7%
  
  17
  
  DiPT
  
  dipt
  
  DIPT
  
  DiPT
  
  Diisopropyltryptamin...
  
  84.6%
  
  18
  
  5-HO-DIPT
  
  5-HO-DiPT
  
  84.6%
  
  19
  
  (6-Methyl-9,10-dideh...
  
  lysergol
  
  Lysergol
  
  84.4%
- 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
  
  ψ-2C-T
  
  2
  
  3,5-DMA
  
  3
  
  1-(2,6-Dimethoxyphen...
  
  4
  
  N-Methylhomoveratryl...
  
  88.6%
  
  5
  
  homo-PMA
  
  88.6%
  
  6
  
  IM
  
  Isomescaline
  
  88.6%
  
  7
  
  2Me3Ph glycidate
  
  88.6%
  
  8
  
  2,3-HMeMMPEA
  
  88.6%
  
  9
  
  Pargyline
  
  Pargyline
  
  Pargyline
  
  88.6%
  
  10
  
  Tryptophol
  
  88.6%
  
  11
  
  BO3ME
  
  88.6%
  
  12
  
  N-Me-DMPEA-3
  
  88.6%
  
  13
  
  2C-TMA-5
  
  88.6%
  
  14
  
  4B-MAR
  
  88.6%
  
  15
  
  BODM
  
  88.6%
  
  16
  
  mpa
  
  2-MeO-MA
  
  Methoxyphenamine
  
  Methoxyphenamine
  
  88.6%
  
  17
  
  N,N-Me-2,5-HMPEA
  
  88.6%
  
  18
  
  N-Me-2,6-DMPEA
  
  88.5%
  
  19
  
  β,3,4-TMPEA
  
  88.4%
  
  20
  
  BO3MM
  
  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
  
  allobarbital
  
  Allobarbital
  
  Allobarbital
  
  2
  
  4-FA
  
  4-fa
  
  4-FA
  
  4-FA
  
  4-Fluoroamphetamine
  
  3
  
  Oxycodone
  
  oxycodone
  
  Oxycodone
  
  14-Hydroxy-3-methoxy...
  
  Oxycodone
  
  Oxycodone
  
  Oxycodone
  
  Oxycodone
  
  4
  
  Hydrocodone
  
  hydrocodone
  
  3-Methoxy-17-methyl-...
  
  Hydrocodone
  
  Hydrocodone
  
  Hydrocodone
  
  Hydrocodone
  
  39.5%
  
  5
  
  4-MeO-PCP
  
  4-meo-pcp
  
  4-MeO-PCP
  
  4-MeO-PCP
  
  4-MeO-PCP
  
  39.5%
  
  6
  
  Cyclobenzaprine
  
  cyclobenzaprine
  
  Cyclobenzaprine
  
  Cyclobenzaprine
  
  Cyclobenzaprine
  
  Cyclobenzaprine
  
  39.5%
  
  7
  
  4-ho-mcpt
  
  39.5%
  
  8
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  39.5%
  
  9
  
  Iso-LSD
  
  LSD
  
  lsd
  
  LSD
  
  l-LSD
  
  d-iso-LSD
  
  l-iso-LSD
  
  Lysergide
  
  LSD
  
  LYSERGIC ACID DIETHY...
  
  LSD
  
  39.4%
  
  10
  
  Ibogaine
  
  Tabernanthe iboga (b...
  
  ibogaine
  
  Ibogaine
  
  Epiibogaine
  
  Ibogaine
  
  Ibogaine
  
  Ibogaine
  
  Ibogaine
  
  39.4%
  
  11
  
  Zolpidem
  
  zolpidem
  
  Zolpidem
  
  Zolpidem
  
  Zolpidem
  
  39.3%
  
  12
  
  Heroin
  
  heroin
  
  Heroin
  
  Heroin
  
  Héroïne
  
  Heroin diacetylmorph...
  
  Heroin
  
  39.3%
  
  13
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  39.3%
  
  14
  
  3-FA
  
  3-fa
  
  3-FA
  
  3-FA
  
  3-Fluoroamphetamine
  
  39.2%
  
  15
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  39.2%
  
  16
  
  tolibut
  
  Tolibut
  
  Tolibut
  
  39.1%
  
  17
  
  Cinolazepam
  
  cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  39.1%
  
  18
  
  4-cmc
  
  4-CMC
  
  4-CMC
  
  4-Chloromethcathinon...
  
  39.1%
  
  19
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  39.0%
  
  20
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  39.0%
  
  21
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  39.0%
  
  22
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  38.9%
  
  23
  
  Methiopropamine
  
  Methiopropamine
  
  Méthiopropamine
  
  Methiopropamine
  
  38.8%
  
  24
  
  Fentanyl
  
  fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  38.6%
  
  25
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  38.5%
  
  26
  
  PCP
  
  pcp
  
  PCP
  
  Phencyclidine
  
  PCP
  
  Phencyclidine
  
  Phencyclidine
  
  38.5%
  
  27
  
  PARGY-LAD
  
  PARGY-LAD
  
  PARGY-LAD
  
  38.4%
  
  28
  
  LSZ
  
  lsz
  
  LA-RR-Az
  
  LA-cis-AZ
  
  LSZ
  
  LSZ
  
  Lysergic acid 2,4-di...
  
  38.2%
  
  29
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  37.2%
  
  30
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  37.0%
- 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

Alkyl-OH-glucuronidation

Product:

InChI=1S/C22H28N2O7/...

Enzymes: EC 2.4.1.17

Sulfation of primary alcohol

Product:

InChI=1S/C16H20N2O4S...

Enzymes: EC 2.8.2.2

Epoxidation of alkene

Product:

InChI=1S/C16H20N2O2/...

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

Oxidation of primary alcohol to aldehyde

Product:

InChI=1S/C16H18N2O/c...

Enzymes: CYP1A2, CYP2E1, CYP3A4

N-Dealkylation of acyclic secondary amine

Product:

InChI=1S/C15H15NO2/c...

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:

InChI=1S/C15H18N2O/c...

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

Reactions that metabolism produce from this molecule

Alkyl-OH-glucuronidation

Product:

InChI=1S/C22H28N2O7/...

Enzymes: EC 2.4.1.17

Sulfation of primary alcohol

Product:

InChI=1S/C16H20N2O4S...

Enzymes: EC 2.8.2.2

Epoxidation of alkene

Product:

InChI=1S/C16H20N2O2/...

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

Oxidation of primary alcohol to aldehyde

Product:

InChI=1S/C16H18N2O/c...

Enzymes: CYP1A2, CYP2E1, CYP3A4

N-Dealkylation of acyclic secondary amine

Product:

InChI=1S/C15H15NO2/c...

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:

InChI=1S/C15H18N2O/c...

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

(E)-8,9-Didehydro-6-...

Similarities

Dibenzo[a,e]fluorant...

CBIQ

Pyrene

10-Methylbenz[a]anth...

9-Methylbenz(A)anthr...

Benzo[G]chrysene

Dibenzo[a,l]pyrene

Phenanthrene

Dibenzo[a,e]pyrene

12-Methylbenz(a)anth...

Benzo[e]pyrene

Perylene

NSC-99528

7-Methylbenz[a]anthr...

5-Methylchrysene

8-Methylbenz[a]anthr...

3-Phenanthren-9-yl-p...

Chrysene

Benzo[a]pyrene

Benzo(a)pyrene

Dibenzo(A,H)pyrene

Dibenzo(A,I)pyrene

Benz[a]anthracene

Dibenzo[b,k]chrysene

Benzo[c]chrysene

Acridine

Dibenz[a,h]anthracen...

Benz[c]acridine

Dibenz[c,h]acridine

Dibenz[a,j]acridine

Dibenz[a,h]acridine

Morphine

morphine

17-Methyl-7,8-didehy...

Morphine

Morphine

Morphine

Morphine

(+)-Morphine

PCPT

Dieticyclidine

Dieticyclidine

25TFM-NBOMe

25TFM-NBOMe

Matridin-15-one

Matrine

Lysergic acid methyl...

Apomorphine

Apomorphine

Apomorphine

Apomorphine

Faxeladol

Faxeladol

2C-G-6

ALIPT

2C-T-7-FLY

dalt

DALT

DALT

5-Fluoro-MPMI

5F-MPMI

2,6-Dichloromescalin...

Iodocyanopindolol

[125I]ICYP

N-Propylnorketamine

DiPT

dipt

DIPT

DiPT

Diisopropyltryptamin...

5-HO-DIPT

5-HO-DiPT

(6-Methyl-9,10-dideh...

lysergol

Lysergol

ψ-2C-T

3,5-DMA

1-(2,6-Dimethoxyphen...