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

Inaperisone

Check on drugmap

2

2-Me-PVP

1-(2-methylphenyl)-2...

2-Me-PVP

3

cB-α-PVP

4

4-Fluoro-3-Methyl α-...

MFPVP

49.0%

5

MQ1

Check on drugmap

49.0%

6

3F-α-PiHP

3F-PiHP

49.0%

7

PVP

Pyrovalerone

Pyrovalerone

49.0%

8

3',4'-Dimethoxy-α-py...

Check on wiki

49.0%

9

DMPVP

49.0%

10

5-ppdi

5-PPDI

49.0%

11

O-2480

Check on isomerdesign

1-(3-methylphenyl)-2...

Check on drugmap

49.0%

12

Eperisone

Check on drugmap

49.0%

13

α-pbp

α-PBP

Alpha-Pyrrolidinobut...

49.0%

14

Mazapertine

MAZAPERTINE

Mazapertine

49.0%

15

N-Cyclopentyl-3-meth...

Check on isomerdesign

2-(N-Cyclopentylamin...

Check on drugmap

49.0%

16

PZAP

49.0%

17

MPY

49.0%

18

MPBP

4'-Methyl-α-pyrrolid...

49.0%

19

4-MeO-α-PVP

4'-Methoxy-α-pyrroli...

49.0%

20

Tolperisone

Check on drugmap

48.9%

21

3-Bromo-PPPO

Check on isomerdesign

2-(N-Pyrrolidinyl)-3...

Check on drugmap

48.9%

22

N-pip-2-MA

48.9%

23

3-Fluoro-PPPO

Check on isomerdesign

2-(N-Pyrrolidinyl)-3...

Check on drugmap

48.9%

24

α-PPP

Alpha-Pyrrolidinopro...

48.9%

25

3-Chloro-PPPO

Check on isomerdesign

1-(3-chlorophenyl)-2...

Check on drugmap

48.9%

26

PIAP

48.9%

27

MPPP

4'-Methyl-α-pyrrolid...

48.8%

28

3-Methyl-PPPO

Check on isomerdesign

2-(N-Pyrrolidinyl)-3...

Check on drugmap

48.7%

29

MOPPP

4'-Methoxy-α-pyrroli...

48.4%

30

3-Methoxy-PPPO

Check on isomerdesign

2-(N-Pyrrolidinyl)-3...

Check on drugmap

46.3%
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
  
  2-(6,7-Dimethoxy-2H-...
  
  2
  
  6-NO2-IBF5AP
  
  3
  
  N,N-Me-2C-D
  
  4
  
  DOM
  
  dom
  
  DOM
  
  2,5-Dimethoxy-4-meth...
  
  DOM
  
  DOM
  
  2,5-Dimethoxy-4-meth...
  
  84.0%
  
  5
  
  5-NH2-2,4-DMA
  
  84.0%
  
  6
  
  4-Me-3,5-DOM
  
  84.0%
  
  7
  
  MMDMA
  
  84.0%
  
  8
  
  N-Me-2C-B
  
  84.0%
  
  9
  
  G-1
  
  83.9%
  
  10
  
  2-Methyl-AMT
  
  2,α-Dimethyltryptami...
  
  83.9%
  
  11
  
  N-HO-DOM
  
  83.9%
  
  12
  
  2-(4,7-Dimethoxy-2H-...
  
  83.8%
  
  13
  
  homo-N,N-Me-2,5-DMPE...
  
  83.8%
  
  14
  
  2C-G-2
  
  83.7%
  
  15
  
  5-Me-MDA
  
  5-Methyl-MDA
  
  83.6%
  
  16
  
  6-MeO-5-APDB
  
  83.4%
  
  17
  
  4C-H
  
  83.4%
  
  18
  
  1-(6,7-Dimethoxy-2H-...
  
  82.4%
  
  19
  
  DOCN
  
  81.1%
- 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
  
  N-Me-DME
  
  2
  
  1-(2,5-Dimethoxyphen...
  
  3
  
  4C-MAR
  
  4
  
  2Me3Ph glycidate
  
  88.4%
  
  5
  
  6-Me-2,4-DMPEA
  
  88.4%
  
  6
  
  2-ADN
  
  2-Amino-1,2-dihydron...
  
  88.4%
  
  7
  
  Tryptophol
  
  88.3%
  
  8
  
  mpa
  
  2-MeO-MA
  
  Methoxyphenamine
  
  Methoxyphenamine
  
  88.3%
  
  9
  
  N-Methylmetanephrine
  
  88.3%
  
  10
  
  BO3E
  
  88.3%
  
  11
  
  BODM
  
  88.2%
  
  12
  
  β,3,4-TMPEA
  
  88.2%
  
  13
  
  4B-MAR
  
  88.2%
  
  14
  
  4F-MAR
  
  4'-Fluoro-4-methylam...
  
  88.1%
  
  15
  
  N,N-Me-2,5-HMPEA
  
  88.0%
  
  16
  
  1-(3,5-Dimethoxyphen...
  
  88.0%
  
  17
  
  β,N-Me-4-MPEA
  
  87.9%
  
  18
  
  BO3MM
  
  87.9%
  
  19
  
  1-(2,6-Dimethoxyphen...
  
  87.9%
  
  20
  
  β,N-Me-2-MPEA
  
  87.8%
- 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
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  2
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  3
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  4
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  39.1%
  
  5
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  39.1%
  
  6
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  39.1%
  
  7
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  39.1%
  
  8
  
  Ibogaine
  
  Tabernanthe iboga (b...
  
  ibogaine
  
  Ibogaine
  
  Epiibogaine
  
  Ibogaine
  
  Ibogaine
  
  Ibogaine
  
  Ibogaine
  
  39.0%
  
  9
  
  Cinolazepam
  
  cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  39.0%
  
  10
  
  AL-LAD
  
  al-lad
  
  AL-LAD
  
  AL-LAD
  
  AL-LAD
  
  39.0%
  
  11
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  39.0%
  
  12
  
  Fentanyl
  
  fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  38.9%
  
  13
  
  Buprenorphine
  
  buprenorphine
  
  (18R)-17-(Cyclopropy...
  
  Buprénorphine
  
  Buprenorphine
  
  Buprenorphine
  
  38.8%
  
  14
  
  3-FA
  
  3-fa
  
  3-FA
  
  3-FA
  
  3-Fluoroamphetamine
  
  38.8%
  
  15
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  38.6%
  
  16
  
  PARGY-LAD
  
  PARGY-LAD
  
  PARGY-LAD
  
  38.6%
  
  17
  
  LSZ
  
  lsz
  
  LA-RR-Az
  
  LA-cis-AZ
  
  LSZ
  
  LSZ
  
  Lysergic acid 2,4-di...
  
  38.4%
  
  18
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  38.4%
  
  19
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  38.3%
  
  20
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  38.3%
  
  21
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  38.0%
  
  22
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  37.6%
  
  23
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  37.5%
  
  24
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  37.3%
  
  25
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  37.3%
  
  26
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  37.1%
  
  27
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  37.0%
  
  28
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  37.0%
  
  29
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  35.8%
  
  30
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  35.5%
- 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-Acetylation of arylamine

Product:

Metabolite: InChI=1S/C13H20...

Enzymes: Unspecified acetyltransferase

Glucuronidation of primary aromatic amine

Product:

InChI=1S/C17H26N2O8/...

Enzymes: EC 2.4.1.17

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C11H18N2O3/...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C10H16N2O2/...

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

O-Dealkylation

Product:

InChI=1S/C10H16N2O2/...

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

N-Hydroxylation of primary arylamine

Product:

InChI=1S/C11H18N2O3/...

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

Hydroxylation of terminal methyl

Product:

InChI=1S/C11H18N2O3/...

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

Terminal desaturation

Product:

InChI=1S/C11H16N2O2/...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Reactions that metabolism produce from this molecule

N-Acetylation of arylamine

Product:

Metabolite: InChI=1S/C13H20...

Enzymes: Unspecified acetyltransferase

Glucuronidation of primary aromatic amine

Product:

InChI=1S/C17H26N2O8/...

Enzymes: EC 2.4.1.17

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C11H18N2O3/...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C10H16N2O2/...

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

O-Dealkylation

Product:

InChI=1S/C10H16N2O2/...

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

N-Hydroxylation of primary arylamine

Product:

InChI=1S/C11H18N2O3/...

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

Hydroxylation of terminal methyl

Product:

InChI=1S/C11H18N2O3/...

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

Terminal desaturation

Product:

InChI=1S/C11H16N2O2/...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

DOA

Similarities

Inaperisone

2-Me-PVP

1-(2-methylphenyl)-2...

2-Me-PVP

cB-α-PVP

4-Fluoro-3-Methyl α-...

MFPVP

MQ1

3F-α-PiHP

3F-PiHP

PVP

Pyrovalerone

Pyrovalerone

3',4'-Dimethoxy-α-py...

DMPVP

5-ppdi

5-PPDI

O-2480

1-(3-methylphenyl)-2...

Eperisone

α-pbp

α-PBP

Alpha-Pyrrolidinobut...

Mazapertine

MAZAPERTINE

Mazapertine

N-Cyclopentyl-3-meth...

2-(N-Cyclopentylamin...

PZAP

MPY

MPBP

4'-Methyl-α-pyrrolid...

4-MeO-α-PVP

4'-Methoxy-α-pyrroli...

Tolperisone

3-Bromo-PPPO

2-(N-Pyrrolidinyl)-3...

N-pip-2-MA

3-Fluoro-PPPO

2-(N-Pyrrolidinyl)-3...

α-PPP

Alpha-Pyrrolidinopro...

3-Chloro-PPPO

1-(3-chlorophenyl)-2...

PIAP

MPPP

4'-Methyl-α-pyrrolid...

3-Methyl-PPPO

2-(N-Pyrrolidinyl)-3...

MOPPP

4'-Methoxy-α-pyrroli...

3-Methoxy-PPPO

2-(N-Pyrrolidinyl)-3...

2-(6,7-Dimethoxy-2H-...

6-NO2-IBF5AP

N,N-Me-2C-D

DOM

dom

DOM

2,5-Dimethoxy-4-meth...

DOM

DOM

2,5-Dimethoxy-4-meth...

5-NH2-2,4-DMA

4-Me-3,5-DOM

MMDMA

N-Me-2C-B

G-1

2-Methyl-AMT

2,α-Dimethyltryptami...

N-HO-DOM

2-(4,7-Dimethoxy-2H-...

homo-N,N-Me-2,5-DMPE...

2C-G-2

5-Me-MDA

5-Methyl-MDA

6-MeO-5-APDB

4C-H