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

5-octyl-2-phenoxyphe...

Check on drugmap

2

Dobutamine

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3

gingerol

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4

GW642444

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GW642444

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Vilanterol

Check on wiki

49.1%

5

Resorcinol compound ...

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49.1%

6

N-iBu-DHPEA

49.1%

7

AZD-3199

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49.1%

8

Hexoprenaline

Check on wiki

49.1%

9

N1,N2-bis(dihydrocaf...

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49.1%

10

6-(2-Dipropylamino-e...

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49.1%

11

N-Bu-PHA

49.1%

12

Arbutamine

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Arbutamine

Check on wiki

49.1%

13

YM-26734

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49.1%

14

8-n-nonylnaringenin

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49.1%

15

Bamethan

Check on wiki

49.1%

16

(+)-Myristinin A

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49.1%

17

Salmeterol

Check on pubchem

Salmeterol

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Salmeterol

Check on wiki

49.1%

18

8-n-undecylnaringeni...

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49.0%

19

6-(2-Dipropylamino-e...

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49.0%

20

OCTYL_GALLATE

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49.0%

21

MG149

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49.0%

22

Resorcinol compound ...

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49.0%

23

Resorcinol compound ...

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49.0%

24

N-butylresorcinol

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49.0%

25

Olivetol

Check on wiki

49.0%

26

Olivetol

49.0%

27

Dopexamine

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Dopexamine

Check on wiki

48.9%

28

N-Et-DHPEA

48.9%

29

Hexylresorcinol

Check on pubchem

4-hexyl resorcinol

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48.9%

30

N-Bu-DHPEA

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
  
  Naphthylmetrazine
  
  2
  
  N,N-Me-PCAI
  
  3
  
  N-Acetyl-MDMA
  
  4
  
  4-Isopropylthioamphe...
  
  83.7%
  
  5
  
  2,3-MMeMMA
  
  83.7%
  
  6
  
  F2-BDB
  
  83.6%
  
  7
  
  CX-546
  
  83.6%
  
  8
  
  5-eapb
  
  5-EAPB
  
  5-EAPB
  
  83.5%
  
  9
  
  MPPP
  
  4'-Methyl-α-pyrrolid...
  
  83.4%
  
  10
  
  6-MBPB
  
  83.4%
  
  11
  
  1-(2H-1,3-Benzodioxo...
  
  83.3%
  
  12
  
  4-EtO-α-EtPEA
  
  83.3%
  
  13
  
  α-EMTPEA
  
  2-Amino-1-(4-methylt...
  
  83.2%
  
  14
  
  ED-NDMA
  
  83.1%
  
  15
  
  α-Et-4-MeO-3-Me-PEA
  
  83.1%
  
  16
  
  MDDM
  
  83.1%
  
  17
  
  META-DOF
  
  82.9%
  
  18
  
  α-Et-α-Me-MDPEA
  
  82.7%
  
  19
  
  IDA
  
  82.0%
- 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
  
  Pargyline
  
  Pargyline
  
  Pargyline
  
  3
  
  N-Me-DME
  
  4
  
  β,3,4-TMPEA
  
  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
  
  Bufotenin
  
  Bufotenin
  
  bufotenine
  
  Bufotenin
  
  2
  
  4-FA
  
  4-fa
  
  4-FA
  
  4-FA
  
  4-Fluoroamphetamine
  
  3
  
  Galantamine
  
  Galanthamine
  
  Galantamin
  
  Galantamine
  
  Galantamine
  
  Galantamine
  
  4
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  39.7%
  
  5
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  39.4%
  
  6
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  39.4%
  
  7
  
  5F-PB-22
  
  5f-pb-22
  
  5F-PB-22
  
  5F-PB-22
  
  5F-PB-22
  
  39.0%
  
  8
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  39.0%
  
  9
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  39.0%
  
  10
  
  1P-LSD
  
  1p-lsd
  
  1P-LSD
  
  1P-LSD
  
  1P-LSD
  
  38.8%
  
  11
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  38.8%
  
  12
  
  1cP-MiPLA
  
  1cP-MIPLA
  
  38.7%
  
  13
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  38.6%
  
  14
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  38.6%
  
  15
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  38.6%
  
  16
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  38.5%
  
  17
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  38.5%
  
  18
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  38.5%
  
  19
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  38.5%
  
  20
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  38.5%
  
  21
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  38.5%
  
  22
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  38.5%
  
  23
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  38.4%
  
  24
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  38.3%
  
  25
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  38.2%
  
  26
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  37.3%
  
  27
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  37.0%
  
  28
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  37.0%
  
  29
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  36.9%
  
  30
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  36.9%
- 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/C11H13F2NO3...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C11H13F2NO3...

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

Hydroxylation of terminal methyl

Product:

InChI=1S/C11H13F2NO3...

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

Terminal desaturation

Product:

InChI=1S/C11H11F2NO2...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C10H8F...

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:

Metabolite: InChI=1S/C10H11...

Metabolite: InChI=1S/C10H11...

Enzymes: CYP1A2, 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/C11H13F2NO3...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C11H13F2NO3...

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

Hydroxylation of terminal methyl

Product:

InChI=1S/C11H13F2NO3...

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

Terminal desaturation

Product:

InChI=1S/C11H11F2NO2...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

N-Dealkylation of acyclic secondary amine

Product:

Metabolite: InChI=1S/C10H8F...

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:

Metabolite: InChI=1S/C10H11...

Metabolite: InChI=1S/C10H11...

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

F2-MDMA

Similarities

5-octyl-2-phenoxyphe...

Dobutamine

gingerol

GW642444

GW642444

Vilanterol

Resorcinol compound ...

N-iBu-DHPEA

AZD-3199

Hexoprenaline

N1,N2-bis(dihydrocaf...

6-(2-Dipropylamino-e...

N-Bu-PHA

Arbutamine

Arbutamine

YM-26734

8-n-nonylnaringenin

Bamethan

(+)-Myristinin A

Salmeterol

Salmeterol

Salmeterol

8-n-undecylnaringeni...

6-(2-Dipropylamino-e...

OCTYL_GALLATE

MG149

Resorcinol compound ...

Resorcinol compound ...

N-butylresorcinol

Olivetol

Olivetol

Dopexamine

Dopexamine

N-Et-DHPEA

Hexylresorcinol

4-hexyl resorcinol

N-Bu-DHPEA

Naphthylmetrazine

N,N-Me-PCAI

N-Acetyl-MDMA

4-Isopropylthioamphe...

2,3-MMeMMA

F2-BDB

CX-546

5-eapb

5-EAPB

5-EAPB

MPPP

4'-Methyl-α-pyrrolid...

6-MBPB

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

4-EtO-α-EtPEA

α-EMTPEA

2-Amino-1-(4-methylt...

ED-NDMA

α-Et-4-MeO-3-Me-PEA

MDDM

META-DOF

α-Et-α-Me-MDPEA

IDA

2Me3Ph glycidate

Pargyline

Pargyline

Pargyline

N-Me-DME

β,3,4-TMPEA

Bufotenin

Bufotenin

bufotenine

Bufotenin

4-FA

4-fa

4-FA

4-FA

4-Fluoroamphetamine

Galantamine

Galanthamine

Galantamin