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

buphedrone

Buphedrone

Buphedrone

2

2-FMA

2-fma

2-FMA

2-FMA

2-Fluoromethamphetam...

3

4-Methylbuphedrone

Check on wiki

4

4-Methylbuphedrone

49.1%

5

iso-3-CMC

49.0%

6

2-MeOMC

49.0%

7

3-FMA

3-fma

3-FMA

3-FMA

3-Fluoromethamphetam...

49.0%

8

4-EFMC

49.0%

9

4-FMA

4-fma

4-FMA

4-FMA

4-Fluoromethamphetam...

49.0%

10

bk-6-MAPB

49.0%

11

bk-5-MAPB

49.0%

12

3-meomc

3-MeOMC

49.0%

13

4-emc

4-EMC

4-Ethylmethcathinone

49.0%

14

4-fluoropentedrone

4F-Pentedrone

49.0%

15

4-Cl-3-MMC

4-Cl-3-MMC

49.0%

16

methedrone

Methedrone

Methedrone

49.0%

17

4-FEC

4-Fluoroethcathinone

49.0%

18

3-BMC

49.0%

19

2-MMC

2-mmc

2-MMC

2-MMC

2-Methylmethcathinon...

49.0%

20

NRG-3

Check on isomerdesign

BMAPN

Check on wiki

48.9%

21

4-BMC

4-Bromomethcathinone

48.9%

22

3-MMC

3-mmc

3-MMC

3-MMC

3-Methylmethcathinon...

48.9%

23

3,5-DFMC

Check on isomerdesign

3,5-Difluoromethcath...

Check on wiki

48.9%

24

Mephedrone

mephedrone

4-MMC

Mephedrone

4-MMC / Méphédrone

Mephedrone

48.9%

25

Methcathinone

Methcathinone

Methcathinone

48.9%

26

3-cmc

3-CMC

3-CMC

3-Chloromethcathinon...

48.9%

27

4-cmc

4-CMC

4-CMC

4-Chloromethcathinon...

48.8%

28

3-Methylflephedrone

48.8%

29

3-fmc

3-FMC

3-Fluoromethcathinon...

48.2%
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
  
  3-FMA
  
  3-fma
  
  3-FMA
  
  3-FMA
  
  3-Fluoromethamphetam...
  
  2
  
  Pentedrone
  
  pentedrone
  
  Pentedrone
  
  Pentedrone
  
  Pentedrone
  
  3
  
  1-Chloro-N-methyl-1-...
  
  4
  
  Dimethylcathinone
  
  Metamfepramone
  
  82.7%
  
  5
  
  3-Me-MA
  
  Metaphedrine
  
  82.6%
  
  6
  
  2-FMA
  
  2-fma
  
  2-FMA
  
  2-FMA
  
  2-Fluoromethamphetam...
  
  82.6%
  
  7
  
  ORTHO-MDA
  
  2,3-Methylenedioxyam...
  
  82.5%
  
  8
  
  homo-β,N-MePEA
  
  82.5%
  
  9
  
  3-MMC
  
  3-mmc
  
  3-MMC
  
  3-MMC
  
  3-Methylmethcathinon...
  
  82.4%
  
  10
  
  α-Et-PEA
  
  Phenylisobutylamine
  
  82.4%
  
  11
  
  4-CCPA
  
  82.4%
  
  12
  
  NNDMA
  
  Dimethylamphetamine
  
  82.3%
  
  13
  
  BO3MA
  
  82.3%
  
  14
  
  2-MMC
  
  2-mmc
  
  2-MMC
  
  2-MMC
  
  2-Methylmethcathinon...
  
  82.3%
  
  15
  
  3-FA
  
  3-fa
  
  3-FA
  
  3-FA
  
  3-Fluoroamphetamine
  
  82.3%
  
  16
  
  3-meomc
  
  3-MeOMC
  
  81.7%
  
  17
  
  3-Chlorocathinone
  
  81.2%
  
  18
  
  Mephedrone
  
  mephedrone
  
  4-MMC
  
  Mephedrone
  
  4-MMC / Méphédrone
  
  Mephedrone
  
  78.9%
  
  19
  
  3-fmc
  
  3-FMC
  
  3-Fluoromethcathinon...
  
  76.4%
- 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
  
  2Me3Ph glycidate
  
  2
  
  N-Me-DME
  
  3
  
  Pargyline
  
  Pargyline
  
  Pargyline
  
  4
  
  β,3,4-TMPEA
  
  86.6%
- 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
  
  Heroin
  
  heroin
  
  Heroin
  
  Heroin
  
  Héroïne
  
  Heroin diacetylmorph...
  
  Heroin
  
  2
  
  Ibogaine
  
  Tabernanthe iboga (b...
  
  ibogaine
  
  Ibogaine
  
  Epiibogaine
  
  Ibogaine
  
  Ibogaine
  
  Ibogaine
  
  Ibogaine
  
  3
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  Haloperidol
  
  4
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  38.1%
  
  5
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  38.1%
  
  6
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  38.1%
  
  7
  
  4F-ADB
  
  4F-MDMB-BINACA
  
  4F-MDMB-BINACA
  
  38.0%
  
  8
  
  Fentanyl
  
  fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  38.0%
  
  9
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  37.9%
  
  10
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  37.8%
  
  11
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  37.8%
  
  12
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  37.8%
  
  13
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  37.8%
  
  14
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  37.8%
  
  15
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  37.8%
  
  16
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  37.8%
  
  17
  
  PARGY-LAD
  
  PARGY-LAD
  
  PARGY-LAD
  
  37.8%
  
  18
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  37.7%
  
  19
  
  LSZ
  
  lsz
  
  LA-RR-Az
  
  LA-cis-AZ
  
  LSZ
  
  LSZ
  
  Lysergic acid 2,4-di...
  
  37.5%
  
  20
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  37.0%
  
  21
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  36.9%
  
  22
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  36.6%
  
  23
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  35.9%
  
  24
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  35.8%
  
  25
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  35.7%
  
  26
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  35.6%
  
  27
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  35.5%
  
  28
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  35.5%
  
  29
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  35.2%
  
  30
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  34.3%
- 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

Reduction of carbonyl

Product:

InChI=1S/C10H14FNO/c...

Enzymes: EC 1.1.1.184

Hydroxylation of terminal methyl

Product:

InChI=1S/C10H12FNO2/...

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

Terminal desaturation

Product:

InChI=1S/C10H10FNO/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of aromatic carbon ortho to halide group

Product:

InChI=1S/C10H12FNO2/...

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

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C9H7FO...

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/C9H10FNO/c1...

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

Hydroxylation of aromatic carbon meta to halide group

Product:

InChI=1S/C10H12FNO2/...

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

Reactions that metabolism produce from this molecule

Reduction of carbonyl

Product:

InChI=1S/C10H14FNO/c...

Enzymes: EC 1.1.1.184

Hydroxylation of terminal methyl

Product:

InChI=1S/C10H12FNO2/...

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

Terminal desaturation

Product:

InChI=1S/C10H10FNO/c...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of aromatic carbon ortho to halide group

Product:

InChI=1S/C10H12FNO2/...

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

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C9H7FO...

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/C9H10FNO/c1...

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

Hydroxylation of aromatic carbon meta to halide group

Product:

InChI=1S/C10H12FNO2/...

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

4-fmc

4-FMC

Flephedrone

Similarities

buphedrone

Buphedrone

Buphedrone

2-FMA

2-fma

2-FMA

2-FMA

2-Fluoromethamphetam...

4-Methylbuphedrone

4-Methylbuphedrone

iso-3-CMC

2-MeOMC

3-FMA

3-fma

3-FMA

3-FMA

3-Fluoromethamphetam...

4-EFMC

4-FMA

4-fma

4-FMA

4-FMA

4-Fluoromethamphetam...

bk-6-MAPB

bk-5-MAPB

3-meomc

3-MeOMC

4-emc

4-EMC

4-Ethylmethcathinone

4-fluoropentedrone

4F-Pentedrone

4-Cl-3-MMC

4-Cl-3-MMC

methedrone

Methedrone

Methedrone

4-FEC

4-Fluoroethcathinone

3-BMC

2-MMC

2-mmc

2-MMC

2-MMC

2-Methylmethcathinon...

NRG-3

BMAPN

4-BMC

4-Bromomethcathinone

3-MMC

3-mmc

3-MMC

3-MMC

3-Methylmethcathinon...

3,5-DFMC

3,5-Difluoromethcath...

Mephedrone

mephedrone

4-MMC

Mephedrone

4-MMC / Méphédrone

Mephedrone

Methcathinone

Methcathinone

Methcathinone

3-cmc

3-CMC

3-CMC

3-Chloromethcathinon...

4-cmc

4-CMC

4-CMC

4-Chloromethcathinon...

3-Methylflephedrone

3-fmc

3-FMC