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

Pyriproxyfen

Check on pubchem

2

LU302872

Check on drugmap

3

Phenyl 7-methoxy-4-p...

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4

Einecs 248-273-7

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49.2%

5

(3,4-dimethylphenyl)...

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49.2%

6

1-Methoxy-4-methylbe...

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49.2%

7

Leptophos

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49.2%

8

Bis-Napthyl Beta-Ket...

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49.2%

9

O-Ethyl O-(4-nitroph...

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49.2%

10

Gophacide

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49.2%

11

PASBN

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49.2%

12

Colep

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49.2%

13

CGS-26393

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49.2%

14

Phosphoric acid, bis...

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49.2%

15

Butylated triphenyl ...

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49.2%

16

Bis(2-isopropylpheny...

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49.1%

17

Tris(3,5-xylenyl)pho...

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49.1%

18

(3-Amino-phenyl)-pho...

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49.1%

19

Diphenyl methyl phos...

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49.1%

20

Tri(2,6-xylenyl)phos...

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49.1%

21

Triphenyl phosphate

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49.1%

22

Tris(3,4-dimethylphe...

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49.0%

23

Trixylenyl phosphate

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49.0%

24

Tris(2,5-xylyl) phos...

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49.0%

25

Isopropylphenyl diph...

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49.0%

26

Phosphoric acid, 2-m...

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48.9%

27

Diphenyl p-tolyl pho...

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48.8%

28

Tri-O-cresyl phospha...

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48.7%

29

Tri-M-cresyl phospha...

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48.4%

30

Tricresyl phosphate

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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
  
  5-MeO-MCPT
  
  2
  
  N-Cyclopropylmethyl-...
  
  3
  
  N-Me-N-Pr-pentylone
  
  4
  
  5-Isopropyl-DMT
  
  84.4%
  
  5
  
  AHM
  
  84.3%
  
  6
  
  ECPT
  
  84.1%
  
  7
  
  6-Fluoro-DET
  
  6-Fluoro-DET
  
  84.1%
  
  8
  
  DiPT
  
  dipt
  
  DIPT
  
  DiPT
  
  Diisopropyltryptamin...
  
  84.1%
  
  9
  
  2-Methyl-DET
  
  2-Me-DET
  
  84.1%
  
  10
  
  5-MeO-MPMI
  
  5-MeO-MPMI
  
  84.1%
  
  11
  
  6-HO-DET
  
  84.0%
  
  12
  
  Higenamine
  
  83.9%
  
  13
  
  5-EtO-MET
  
  83.9%
  
  14
  
  5-AcO-MET
  
  83.9%
  
  15
  
  5-Fluoro-MET
  
  5-Fluoro-MET
  
  83.8%
  
  16
  
  EPT
  
  ept
  
  EPT
  
  EPT
  
  Ethylpropyltryptamin...
  
  83.2%
  
  17
  
  5-meo-pyr-t
  
  5-MeO-pyr-T
  
  5-MeO-pyr-T
  
  83.2%
  
  18
  
  MAM
  
  83.1%
  
  19
  
  EIPT
  
  Ethylisopropyltrypta...
  
  82.6%
- 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
  
  mpa
  
  2-MeO-MA
  
  Methoxyphenamine
  
  Methoxyphenamine
  
  2
  
  BODM
  
  3
  
  1-(2,6-Dimethoxyphen...
  
  4
  
  β,3,4-TMPEA
  
  88.5%
  
  5
  
  25H-NMe
  
  88.5%
  
  6
  
  N-Methylmetanephrine
  
  88.5%
  
  7
  
  2C-TMA-5
  
  88.5%
  
  8
  
  6-Fluoro-AMT
  
  6-Fluoro-AMT
  
  88.5%
  
  9
  
  BO3MM
  
  88.5%
  
  10
  
  β,N-Me-2-MPEA
  
  88.5%
  
  11
  
  2C-SE
  
  2C-Se
  
  88.5%
  
  12
  
  2,3-HMeMMPEA
  
  88.5%
  
  13
  
  1-(3,5-Dimethoxyphen...
  
  88.5%
  
  14
  
  Tryptophol
  
  88.5%
  
  15
  
  5-Carbamoyl-T
  
  [3H]5-CT
  
  5-Carboxamidotryptam...
  
  88.5%
  
  16
  
  N-Me-DMPEA-3
  
  88.5%
  
  17
  
  N-Methylhomoveratryl...
  
  88.5%
  
  18
  
  N,N-Me-2,5-HMPEA
  
  88.4%
  
  19
  
  4C-MAR
  
  88.4%
  
  20
  
  N-Me-3,5-DMPEA
  
  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
  
  isoproscaline
  
  Isoproscaline
  
  2
  
  dimemebfe
  
  Dimemebfe
  
  Dimemebfe
  
  3
  
  1,3-DMAA
  
  dmaa
  
  DMAA
  
  1,3-Dimethylpentylam...
  
  Methylhexanamine
  
  4
  
  3-Me-PCPy
  
  3-Methyl-PCPy
  
  3-Methyl-PCPy
  
  38.7%
  
  5
  
  2-methylamphetamine
  
  2-Methylamphetamine
  
  Ortetamine
  
  38.7%
  
  6
  
  indapex
  
  2-Methyl-5-MeO-DMT
  
  5-MeO-2-TMT
  
  38.7%
  
  7
  
  buphedrone
  
  Buphedrone
  
  Buphedrone
  
  38.7%
  
  8
  
  eflea
  
  EFLEA
  
  38.7%
  
  9
  
  DOM
  
  dom
  
  DOM
  
  2,5-Dimethoxy-4-meth...
  
  DOM
  
  DOM
  
  2,5-Dimethoxy-4-meth...
  
  38.7%
  
  10
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  38.7%
  
  11
  
  methoxyketamine
  
  2-MDCK
  
  38.6%
  
  12
  
  3-FA
  
  3-fa
  
  3-FA
  
  3-FA
  
  3-Fluoroamphetamine
  
  38.6%
  
  13
  
  Pregabalin
  
  pregabalin
  
  Pregabalin
  
  Pregabalin
  
  Prégabaline
  
  Pregabalin
  
  Pregabalin
  
  38.6%
  
  14
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  38.6%
  
  15
  
  NEP
  
  NEP
  
  N-Ethylpentedrone
  
  38.6%
  
  16
  
  PARGY-LAD
  
  PARGY-LAD
  
  PARGY-LAD
  
  38.5%
  
  17
  
  LSZ
  
  lsz
  
  LA-RR-Az
  
  LA-cis-AZ
  
  LSZ
  
  LSZ
  
  Lysergic acid 2,4-di...
  
  38.4%
  
  18
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  38.4%
  
  19
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  38.4%
  
  20
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  38.3%
  
  21
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  38.2%
  
  22
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  38.2%
  
  23
  
  fluoxetine
  
  Fluoxetine
  
  Fluoxetine
  
  Fluoxetine
  
  Fluoxetine
  
  38.2%
  
  24
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  38.2%
  
  25
  
  4-fea
  
  4-FEA
  
  38.1%
  
  26
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  37.7%
  
  27
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  37.5%
  
  28
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  37.5%
  
  29
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  36.8%
  
  30
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  35.7%
- 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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C16H20N2O3/...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C16H20N2O3/...

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

Hydroxylation of terminal methyl

Product:

InChI=1S/C16H20N2O3/...

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

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C3H2O/...

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

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C13H18...

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

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C3H5N/...

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

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C13H15...

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

Reactions that metabolism produce from this molecule

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C16H20N2O3/...

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

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C16H20N2O3/...

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

Hydroxylation of terminal methyl

Product:

InChI=1S/C16H20N2O3/...

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

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C3H2O/...

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

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C13H18...

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

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C3H5N/...

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

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C13H15...

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

Ladostigil

Ladostigil

Ladostigil

Similarities

Pyriproxyfen

LU302872

Phenyl 7-methoxy-4-p...

Einecs 248-273-7

(3,4-dimethylphenyl)...

1-Methoxy-4-methylbe...

Leptophos

Bis-Napthyl Beta-Ket...

O-Ethyl O-(4-nitroph...

Gophacide

PASBN

Colep

CGS-26393

Phosphoric acid, bis...

Butylated triphenyl ...

Bis(2-isopropylpheny...

Tris(3,5-xylenyl)pho...

(3-Amino-phenyl)-pho...

Diphenyl methyl phos...

Tri(2,6-xylenyl)phos...

Triphenyl phosphate

Tris(3,4-dimethylphe...

Trixylenyl phosphate

Tris(2,5-xylyl) phos...

Isopropylphenyl diph...

Phosphoric acid, 2-m...

Diphenyl p-tolyl pho...

Tri-O-cresyl phospha...

Tri-M-cresyl phospha...

Tricresyl phosphate

5-MeO-MCPT

N-Cyclopropylmethyl-...

N-Me-N-Pr-pentylone

5-Isopropyl-DMT

AHM

ECPT

6-Fluoro-DET

6-Fluoro-DET

DiPT

dipt

DIPT

DiPT

Diisopropyltryptamin...

2-Methyl-DET

2-Me-DET

5-MeO-MPMI

5-MeO-MPMI

6-HO-DET

Higenamine

5-EtO-MET

5-AcO-MET

5-Fluoro-MET

5-Fluoro-MET

EPT

ept

EPT

EPT

Ethylpropyltryptamin...

5-meo-pyr-t

5-MeO-pyr-T

5-MeO-pyr-T

MAM

EIPT

Ethylisopropyltrypta...

mpa

2-MeO-MA

Methoxyphenamine

Methoxyphenamine

BODM

1-(2,6-Dimethoxyphen...

β,3,4-TMPEA

25H-NMe

N-Methylmetanephrine

2C-TMA-5

6-Fluoro-AMT

6-Fluoro-AMT