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

Methyl 2,5-dichlorob...

Check on pubchem

2

4-(2,4-Dichloropheno...

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3

Fenofibrate

Check on pubchem

Fenofibrate

Check on drugmap

4

Acemetacin

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49.2%

5

BRL 35135

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49.2%

6

Quizalofop-ethyl

Check on pubchem

49.1%

7

2,4-Dichlorophenoxya...

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49.1%

8

Dichlorprop-butotyl

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49.1%

9

2-(2,4-dichloropheno...

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49.1%

10

2,4,5-T isooctyl est...

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49.1%

11

2-(2,4-dichloropheno...

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49.1%

12

ONO-3805

Check on drugmap

49.1%

13

Gedocarnil

Check on drugmap

Gedocarnil

Check on wiki

49.1%

14

Fenoprop

Check on pubchem

49.1%

15

S-(-)CPP

Check on drugmap

49.1%

16

Butyl 2,4-dichloroph...

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49.1%

17

Butyl (2,4,5-trichlo...

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49.1%

18

2-[4-(2,4-Dichloroph...

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49.1%

19

2,4-D dimethylamine ...

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49.1%

20

(4-Chloro-2-methylph...

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49.1%

21

2-(3-Chlorophenoxy)p...

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49.1%

22

2-(2,4-dichloropheno...

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49.1%

23

Fenoxaprop-ethyl

Check on pubchem

ACCLAIM

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49.1%

24

Acetic acid, (2,4-di...

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49.1%

25

25C-NBOiPr

49.1%

26

Diclofop-methyl

Check on pubchem

49.1%

27

Mecoprop

Check on pubchem

MCPP

Check on drugmap

49.1%

28

Dichlorprop

Check on pubchem

49.1%

29

2,4,5-t Isobutyl est...

Check on pubchem

48.9%

30

2,4-D Isopropyl este...

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
  
  1-[4-(Methanesulfony...
  
  2
  
  N-iBu-DHPEA
  
  3
  
  2C-5-TOET
  
  4
  
  A-PVP
  
  a-pvp
  
  α-PVP
  
  A-PVP
  
  2pyrrolidin-1-yl-1-p...
  
  Alpha-Pyrrolidinopen...
  
  84.4%
  
  5
  
  Dipentylone
  
  Dipentylone
  
  84.4%
  
  6
  
  6-Chloro-MDMA
  
  6-Chloro-MDMA
  
  84.4%
  
  7
  
  DBZP
  
  84.4%
  
  8
  
  Prolintane
  
  prolintane
  
  Prolintane
  
  Prolintane
  
  Prolintane
  
  84.3%
  
  9
  
  N,N-Me-DOMAI
  
  84.3%
  
  10
  
  5-MeO-α-methyl-iso-D...
  
  AAZ-A-154
  
  84.3%
  
  11
  
  MDBA
  
  84.3%
  
  12
  
  β-Hydroxy PHP
  
  84.3%
  
  13
  
  TCPr
  
  84.3%
  
  14
  
  N-[(Furan-2-yl)methy...
  
  84.3%
  
  15
  
  F-23
  
  84.1%
  
  16
  
  MEE
  
  MEE (psychedelic)
  
  84.1%
  
  17
  
  4-methylmethylphenid...
  
  4-Me-MPH
  
  4-Methylmethylphenid...
  
  84.1%
  
  18
  
  2C-B-PP
  
  1-(4-Bromo-2,5-dimet...
  
  83.9%
  
  19
  
  7-MeO-DMT
  
  83.8%
- 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
  
  4F-MAR
  
  4'-Fluoro-4-methylam...
  
  2
  
  1-(2,6-Dimethoxyphen...
  
  3
  
  3′-F-4-MAR
  
  4
  
  BODM
  
  88.5%
  
  5
  
  4B-MAR
  
  88.5%
  
  6
  
  DESMETHYL-M
  
  88.5%
  
  7
  
  2C-TMA-5
  
  88.5%
  
  8
  
  4C-MAR
  
  88.5%
  
  9
  
  β,N-Me-4-MPEA
  
  88.5%
  
  10
  
  25H-NMe
  
  88.4%
  
  11
  
  3-MeO-MA
  
  3-Methoxymethampheta...
  
  88.4%
  
  12
  
  N-Me-3-DESMETHYL
  
  88.4%
  
  13
  
  N-Methylhomoveratryl...
  
  88.4%
  
  14
  
  N-Me-DMPEA-3
  
  88.4%
  
  15
  
  N,N-Me-2,5-HMPEA
  
  88.4%
  
  16
  
  1-(3,5-Dimethoxyphen...
  
  88.3%
  
  17
  
  β,3,4-TMPEA
  
  88.3%
  
  18
  
  IM
  
  Isomescaline
  
  88.2%
  
  19
  
  BO3MM
  
  88.2%
  
  20
  
  N-Me-3,5-DMPEA
  
  88.1%
- 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
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  2
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  3
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  4
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  38.3%
  
  5
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  38.3%
  
  6
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  38.3%
  
  7
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  38.3%
  
  8
  
  PARGY-LAD
  
  PARGY-LAD
  
  PARGY-LAD
  
  38.2%
  
  9
  
  PCP
  
  pcp
  
  PCP
  
  Phencyclidine
  
  PCP
  
  Phencyclidine
  
  Phencyclidine
  
  38.2%
  
  10
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  38.2%
  
  11
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  38.1%
  
  12
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  38.1%
  
  13
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  38.0%
  
  14
  
  4-cmc
  
  4-CMC
  
  4-CMC
  
  4-Chloromethcathinon...
  
  37.8%
  
  15
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  37.8%
  
  16
  
  4-FA
  
  4-fa
  
  4-FA
  
  4-FA
  
  4-Fluoroamphetamine
  
  37.8%
  
  17
  
  Methiopropamine
  
  Methiopropamine
  
  Méthiopropamine
  
  Methiopropamine
  
  37.7%
  
  18
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  37.5%
  
  19
  
  25H-NBOMe
  
  25h-nbome
  
  25H-NBOMe
  
  25H-NBOMe
  
  37.5%
  
  20
  
  Iso-LSD
  
  LSD
  
  lsd
  
  LSD
  
  l-LSD
  
  d-iso-LSD
  
  l-iso-LSD
  
  Lysergide
  
  LSD
  
  LYSERGIC ACID DIETHY...
  
  LSD
  
  37.2%
  
  21
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  37.1%
  
  22
  
  Pregabalin
  
  pregabalin
  
  Pregabalin
  
  Pregabalin
  
  Prégabaline
  
  Pregabalin
  
  Pregabalin
  
  36.8%
  
  23
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  36.8%
  
  24
  
  Cinolazepam
  
  cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  36.7%
  
  25
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  36.4%
  
  26
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  36.3%
  
  27
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  36.3%
  
  28
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  36.3%
  
  29
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  34.9%
  
  30
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  34.9%
- 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

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C14H21NO3/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C13H19NO2/c...

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

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C14H21NO3/c...

Enzymes: CYP1A2

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C14H21NO3/c...

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

Hydroxylation of terminal methyl

Product:

InChI=1S/C14H21NO3/c...

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

Terminal desaturation

Product:

InChI=1S/C14H19NO2/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of methyl carbon adjacent to aliphatic ring

Product:

InChI=1S/C14H21NO3/c...

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

Reactions that metabolism produce from this molecule

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C14H21NO3/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C13H19NO2/c...

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

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C14H21NO3/c...

Enzymes: CYP1A2

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C14H21NO3/c...

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

Hydroxylation of terminal methyl

Product:

InChI=1S/C14H21NO3/c...

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

Terminal desaturation

Product:

InChI=1S/C14H19NO2/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of methyl carbon adjacent to aliphatic ring

Product:

InChI=1S/C14H21NO3/c...

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

F-22

F-22 (psychedelic)

Similarities

Methyl 2,5-dichlorob...

4-(2,4-Dichloropheno...

Fenofibrate

Fenofibrate

Acemetacin

BRL 35135

Quizalofop-ethyl

2,4-Dichlorophenoxya...

Dichlorprop-butotyl

2-(2,4-dichloropheno...

2,4,5-T isooctyl est...

2-(2,4-dichloropheno...

ONO-3805

Gedocarnil

Gedocarnil

Fenoprop

S-(-)CPP

Butyl 2,4-dichloroph...

Butyl (2,4,5-trichlo...

2-[4-(2,4-Dichloroph...

2,4-D dimethylamine ...

(4-Chloro-2-methylph...

2-(3-Chlorophenoxy)p...

2-(2,4-dichloropheno...

Fenoxaprop-ethyl

ACCLAIM

Acetic acid, (2,4-di...

25C-NBOiPr

Diclofop-methyl

Mecoprop

MCPP

Dichlorprop

2,4,5-t Isobutyl est...

2,4-D Isopropyl este...

1-[4-(Methanesulfony...

N-iBu-DHPEA

2C-5-TOET

A-PVP

a-pvp

α-PVP

A-PVP

2pyrrolidin-1-yl-1-p...

Alpha-Pyrrolidinopen...

Dipentylone

Dipentylone

6-Chloro-MDMA

6-Chloro-MDMA

DBZP

Prolintane

prolintane

Prolintane

Prolintane

Prolintane

N,N-Me-DOMAI

5-MeO-α-methyl-iso-D...

AAZ-A-154

MDBA

β-Hydroxy PHP

TCPr

N-[(Furan-2-yl)methy...

F-23

MEE

MEE (psychedelic)

4-methylmethylphenid...

4-Me-MPH

4-Methylmethylphenid...

2C-B-PP

1-(4-Bromo-2,5-dimet...

7-MeO-DMT

4F-MAR

4'-Fluoro-4-methylam...

1-(2,6-Dimethoxyphen...

3′-F-4-MAR

BODM

4B-MAR

DESMETHYL-M

2C-TMA-5