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

2,4-Dichloronitroben...

Check on pubchem

2

1,4-Dichloro-2-nitro...

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3

4-Nitrodiphenylamine

Check on pubchem

4

Pigment red 3

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49.2%

5

N-(3,5-dichloropheny...

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49.2%

6

P-Nitrophenyl O-toly...

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49.2%

7

1-Chloro-2-nitrobenz...

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49.2%

8

N-(2,5-dichloropheny...

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49.2%

9

T487

Check on drugmap

49.2%

10

4-Nitrobiphenyl

Check on pubchem

49.2%

11

Niclosamide

Check on pubchem

Niclosamide

Check on drugmap

49.2%

12

VU-1545

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49.2%

13

1-Chloro-3-nitrobenz...

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49.2%

14

VU-71

Check on drugmap

49.2%

15

N-(3,5-dichloropheny...

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49.2%

16

N-(2,4-dichloropheny...

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49.2%

17

4,4'-Dichloroazobenz...

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49.2%

18

2-nitro-N-(2,4,5-tri...

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49.2%

19

1-Chloro-4-nitrobenz...

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49.2%

20

5-chloro-2-(2-chloro...

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49.2%

21

4-chloro-N-(2,5-dich...

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49.1%

22

Disperse Orange 1

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49.1%

23

C.I. Pigment Red 4

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49.1%

24

N-(2,4-dichloropheny...

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49.1%

25

2-chloro-5-nitro-N-p...

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49.1%

26

N-(3,5-dichloropheny...

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49.1%

27

Nitrofen

Check on pubchem

49.1%

28

4-Chloro-1-(4-chloro...

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49.1%

29

Azoxybenzene

Check on pubchem

49.1%

30

4,4'-Dichloroazoxybe...

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
  
  Tasimelteon
  
  Tasimelteon
  
  2
  
  BZ
  
  3
  
  Bromadoline
  
  Udes08
  
  Bromadoline
  
  4
  
  Ethysticin
  
  84.7%
  
  5
  
  2c-t-4
  
  2C-T-4
  
  2C-T-4
  
  84.6%
  
  6
  
  PEAT
  
  84.6%
  
  7
  
  Oroxylin A
  
  84.6%
  
  8
  
  HDMP-29
  
  84.5%
  
  9
  
  Kava
  
  kava
  
  84.5%
  
  10
  
  Alpinetin
  
  84.5%
  
  11
  
  1-(2H-1,3-Benzodioxo...
  
  84.3%
  
  12
  
  2C-IB
  
  84.3%
  
  13
  
  Baicalein
  
  BAICALEIN
  
  Baicalein
  
  84.3%
  
  14
  
  (6-Methyl-8,9-didehy...
  
  84.2%
  
  15
  
  2-[(3,4,5-Trimethoxy...
  
  84.2%
  
  16
  
  Higenamine
  
  84.2%
  
  17
  
  Oxaflozane
  
  Oxaflozane
  
  84.2%
  
  18
  
  MTDEA
  
  84.1%
  
  19
  
  4C-P
  
  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
  
  Safrole
  
  Safrole
  
  2
  
  α-Isosafrole
  
  β-Isosafrole
  
  Isosafrole
  
  3
  
  F2-MDMA
  
  4
  
  β-HO-2-M-5-MeA
  
  88.7%
  
  5
  
  2Me3Ph glycidate
  
  88.7%
  
  6
  
  Pargyline
  
  Pargyline
  
  Pargyline
  
  88.7%
  
  7
  
  N-Me-DME
  
  88.7%
  
  8
  
  homo-PMA
  
  88.5%
  
  9
  
  3′-F-4-MAR
  
  88.5%
  
  10
  
  β,3,4-TMPEA
  
  88.4%
  
  11
  
  N-Me-3,5-DMPEA
  
  88.3%
  
  12
  
  N-Methylhomoveratryl...
  
  88.3%
- 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
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  2
  
  PCP
  
  pcp
  
  PCP
  
  Phencyclidine
  
  PCP
  
  Phencyclidine
  
  Phencyclidine
  
  3
  
  1cP-AL-LAD
  
  1-(Cyclopropanecarbo...
  
  1cP-AL-LAD
  
  4
  
  4-cmc
  
  4-CMC
  
  4-CMC
  
  4-Chloromethcathinon...
  
  35.3%
  
  5
  
  4-mpd
  
  4-Methylpentedrone
  
  4-Methylpentedrone
  
  35.2%
  
  6
  
  4-fpp
  
  pFPP
  
  Para-Fluorophenylpip...
  
  35.2%
  
  7
  
  Methiopropamine
  
  Methiopropamine
  
  Méthiopropamine
  
  Methiopropamine
  
  35.0%
  
  8
  
  4-ho-mpmi
  
  Lucigenol
  
  4-HO-MPMI
  
  34.9%
  
  9
  
  Creatine
  
  Creatine
  
  Creatine ALS-08
  
  34.9%
  
  10
  
  2-Fluorodeschloroket...
  
  2-fdck
  
  2-FDCK
  
  2-Fluorodeschloroket...
  
  2-Fluorodeschloroket...
  
  34.8%
  
  11
  
  a-pvt
  
  α-PVT
  
  Alpha-Pyrrolidinopen...
  
  34.7%
  
  12
  
  d2pm
  
  D2PM
  
  Diphenylprolinol
  
  34.7%
  
  13
  
  Ketamine
  
  ketamine
  
  Ketamine
  
  Ketamine
  
  Kétamine
  
  Ketamine
  
  Ketamine
  
  Arketamine
  
  Esketamine
  
  34.7%
  
  14
  
  4-fluoropentedrone
  
  4F-Pentedrone
  
  34.7%
  
  15
  
  MDPV
  
  mdpv
  
  MDPV
  
  Methylenedioxypyrova...
  
  MDPV
  
  Methylenedioxypyrova...
  
  34.6%
  
  16
  
  Desomorphine
  
  Desomorphine
  
  Desomorphine
  
  Desomorphine
  
  34.6%
  
  17
  
  4-HO-EPT
  
  4-ho-ept
  
  4-HO-EPT
  
  4-HO-EPT
  
  4-HO-EPT
  
  34.6%
  
  18
  
  SAM-e
  
  Ademetionine
  
  34.6%
  
  19
  
  A-PHP
  
  alpha-php
  
  α-PHP
  
  A-PHP
  
  Alpha-Pyrrolidinohex...
  
  34.5%
  
  20
  
  nitrazolam
  
  Nitrazolam
  
  Nitrazolam
  
  34.5%
  
  21
  
  3-Cl-PCP
  
  3-Cl-PCP
  
  3-Chloro-PCP
  
  34.5%
  
  22
  
  Bromo-DragonFLY
  
  bromo-dragonfly
  
  DOB-dragonFLY
  
  Bromo-DragonFLY
  
  Bromo-DragonFLY
  
  34.5%
  
  23
  
  N-Methyl-Cyclazodone
  
  N-Methylcyclazodone
  
  34.5%
  
  24
  
  Theanine
  
  l-theanine
  
  L-Theanine
  
  Théanine
  
  Theanine
  
  34.5%
  
  25
  
  6-eapb
  
  6-EAPB
  
  34.5%
  
  26
  
  phentermine
  
  Phentermine
  
  Phentermine
  
  Phentermine
  
  Phentermine
  
  34.5%
  
  27
  
  mexamine
  
  5-MeO-T
  
  5-METHOXYTRYPTAMINE
  
  5-Methoxytryptamine
  
  34.5%
  
  28
  
  nefiracetam
  
  Nefiracetam
  
  Nefiracetam
  
  34.4%
  
  29
  
  methylmorphenate
  
  Methylmorphenate
  
  34.4%
  
  30
  
  4-ho-mcpt
  
  33.9%
- 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

O-Dealkylation

Product:

Metabolite: InChI=1S/C14H12...

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

O-Aryl demethylation

Product:

Metabolite: InChI=1S/C14H12...

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

O-Aryl demethylation

Product:

Metabolite: InChI=1S/C14H12...

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

2-Hydroxylation of 1,4-disubstituted benzene

Product:

InChI=1S/C15H14O5/c1...

Enzymes: CYP1A2

Epoxidation of vinyl ether

Product:

InChI=1S/C15H14O5/c1...

Enzymes: CYP1A2, CYP3A4

Epoxidation of vinyl ether

Product:

InChI=1S/C15H14O5/c1...

Enzymes: CYP1A2, CYP3A4

Epoxidation of alkene

Product:

Metabolite: InChI=1S/C15H14...

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

Reactions that metabolism produce from this molecule

O-Dealkylation

Product:

Metabolite: InChI=1S/C14H12...

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

O-Aryl demethylation

Product:

Metabolite: InChI=1S/C14H12...

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

O-Aryl demethylation

Product:

Metabolite: InChI=1S/C14H12...

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

2-Hydroxylation of 1,4-disubstituted benzene

Product:

InChI=1S/C15H14O5/c1...

Enzymes: CYP1A2

Epoxidation of vinyl ether

Product:

InChI=1S/C15H14O5/c1...

Enzymes: CYP1A2, CYP3A4

Epoxidation of vinyl ether

Product:

InChI=1S/C15H14O5/c1...

Enzymes: CYP1A2, CYP3A4

Epoxidation of alkene

Product:

Metabolite: InChI=1S/C15H14...

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

Yangonin

Similarities

2,4-Dichloronitroben...

1,4-Dichloro-2-nitro...

4-Nitrodiphenylamine

Pigment red 3

N-(3,5-dichloropheny...

P-Nitrophenyl O-toly...

1-Chloro-2-nitrobenz...

N-(2,5-dichloropheny...

T487

4-Nitrobiphenyl

Niclosamide

Niclosamide

VU-1545

1-Chloro-3-nitrobenz...

VU-71

N-(3,5-dichloropheny...

N-(2,4-dichloropheny...

4,4'-Dichloroazobenz...

2-nitro-N-(2,4,5-tri...

1-Chloro-4-nitrobenz...

5-chloro-2-(2-chloro...

4-chloro-N-(2,5-dich...

Disperse Orange 1

C.I. Pigment Red 4

N-(2,4-dichloropheny...

2-chloro-5-nitro-N-p...

N-(3,5-dichloropheny...

Nitrofen

4-Chloro-1-(4-chloro...

Azoxybenzene

4,4'-Dichloroazoxybe...

Tasimelteon

Tasimelteon

BZ

Bromadoline

Udes08

Bromadoline

Ethysticin

2c-t-4

2C-T-4

2C-T-4

PEAT

Oroxylin A

HDMP-29

Kava

kava

Alpinetin

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

2C-IB

Baicalein

BAICALEIN

Baicalein

(6-Methyl-8,9-didehy...

2-[(3,4,5-Trimethoxy...

Higenamine

Oxaflozane

Oxaflozane

MTDEA

4C-P

Safrole

Safrole

α-Isosafrole

β-Isosafrole

Isosafrole

F2-MDMA

β-HO-2-M-5-MeA

2Me3Ph glycidate

Pargyline

Pargyline

Pargyline

N-Me-DME

homo-PMA

3′-F-4-MAR

β,3,4-TMPEA

N-Me-3,5-DMPEA

N-Methylhomoveratryl...

2-Aminoindane

2-ai