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

AM-2389

AM-2389

2

Morphine oleate

Check on pubchem

3

Ajulemic acid

Check on wiki

4

N,N-diethyl estrone-...

Check on drugmap

49.4%

5

BIS(20)-HUPERZINE B

Check on drugmap

49.4%

6

Dipropanoylmorphine

Check on wiki

49.4%

7

BIS(12)-HUPERZINE B

Check on drugmap

49.4%

8

Dibutyrylmorphine

Check on wiki

49.4%

9

BIS(18)-HUPERZINE B

Check on drugmap

49.4%

10

SR 16234

Check on drugmap

49.4%

11

Lubiprostone

Check on drugmap

49.4%

12

Treprostinil

Check on drugmap

49.4%

13

BIS(16)-HUPERZINE B

Check on drugmap

49.4%

14

Phorbol 12,13-butyra...

Check on drugmap

49.4%

15

BMS-986104

Check on drugmap

49.4%

16

N-N-diethyl estradio...

Check on drugmap

49.4%

17

Tonazocine

Check on wiki

49.4%

18

ACTINOPLANIC ACID A

Check on drugmap

49.4%

19

4alpha-PDD

Check on drugmap

49.4%

20

PMA

pma

Phorbol 12-myristate...

PMA

phorbol 12-myristate...

49.3%

21

BCI-838

Check on drugmap

BCI-838

Check on drugmap

49.3%

22

Phorbol 12-myristate

Check on drugmap

49.3%

23

Gabapentin

gabapentin

Gabapentin

Gabapentin

Gabapentine

Gabapentin

Gabapentin

49.3%

24

4alpha-PDH

Check on drugmap

49.3%

25

16β-(Acetyloxy)-3β-{...

49.3%

26

Gababutin

Check on drugmap

49.3%

27

Trans-dimethyl gabab...

Check on drugmap

49.3%

28

2-(1-(aminomethyl)-3...

Check on drugmap

49.2%

29

2-(1-(aminomethyl)-3...

Check on drugmap

49.2%

30

Mirogabalin

Mirogabalin

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
  
  Safrazine
  
  Safrazine
  
  2
  
  1,3-Diphenylpropan-2...
  
  3
  
  pip-PEA
  
  4
  
  4-EtO-N,N-Me-PEA
  
  83.9%
  
  5
  
  Amylocaine
  
  83.8%
  
  6
  
  MDMAT
  
  MDMAT
  
  83.7%
  
  7
  
  1-NP
  
  1-naphthylpiperazine
  
  Naphthylpiperazine
  
  83.7%
  
  8
  
  3F-NEB
  
  3F-NEB
  
  83.7%
  
  9
  
  methamnetamine
  
  Methamnetamine
  
  Methamnetamine
  
  83.6%
  
  10
  
  MPPP
  
  4'-Methyl-α-pyrrolid...
  
  83.6%
  
  11
  
  IDA
  
  83.6%
  
  12
  
  TFMPP
  
  TFMPP
  
  83.5%
  
  13
  
  4-Isopropylamphetami...
  
  83.3%
  
  14
  
  dibutylone
  
  Dibutylone
  
  Dibutylone
  
  83.2%
  
  15
  
  PF-219,061
  
  (R)-3-(4-propylmorph...
  
  PF-219,061
  
  83.2%
  
  16
  
  Selegiline
  
  Selegiline
  
  D-Deprenyl
  
  Selegiline
  
  83.0%
  
  17
  
  5-MAPDI
  
  5-MAPDI
  
  82.8%
  
  18
  
  4-fluoropentedrone
  
  4F-Pentedrone
  
  82.4%
  
  19
  
  F-2
  
  F-2 (drug)
  
  82.1%
- 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
  
  Safrole
  
  Safrole
  
  2
  
  α-Isosafrole
  
  β-Isosafrole
  
  Isosafrole
  
  3
  
  2Me3Ph glycidate
  
  4
  
  F2-MDA
  
  DiFMDA
  
  88.5%
  
  5
  
  Deterenol
  
  Deterenol
  
  88.5%
  
  6
  
  N-Me-DME
  
  88.5%
  
  7
  
  β-HO-2-M-5-MeA
  
  88.5%
  
  8
  
  Pargyline
  
  Pargyline
  
  Pargyline
  
  88.4%
  
  9
  
  2-ADN
  
  2-Amino-1,2-dihydron...
  
  88.4%
  
  10
  
  mpa
  
  2-MeO-MA
  
  Methoxyphenamine
  
  Methoxyphenamine
  
  88.4%
  
  11
  
  1-(2-Methoxy-5-methy...
  
  88.4%
  
  12
  
  3′-F-4-MAR
  
  88.3%
  
  13
  
  4F-MAR
  
  4'-Fluoro-4-methylam...
  
  88.1%
  
  14
  
  β,3,4-TMPEA
  
  87.9%
  
  15
  
  2,3-HMeMMPEA
  
  87.9%
- 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
  
  Dextropropoxyphene
  
  propoxyphene
  
  dextropropoxyphene
  
  Propoxyphene
  
  Levopropoxyphene
  
  Propoxyphene
  
  Dextropropoxyphène
  
  Dextropropoxyphene
  
  Dextropropoxyphene
  
  Levopropoxyphene
  
  2
  
  Desoxypipradrol
  
  2-dpmp
  
  2-DPMP
  
  2-Diphenylmethylpipe...
  
  Desoxypipradrol
  
  Desoxypipradrol
  
  3
  
  Cinolazepam
  
  cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  4
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  39.5%
  
  5
  
  Triazolam
  
  triazolam
  
  Triazolam
  
  Triazolam
  
  Triazolam
  
  39.3%
  
  6
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  39.2%
  
  7
  
  bk-ivp
  
  bk-IVP
  
  39.0%
  
  8
  
  1cP-MiPLA
  
  1cP-MIPLA
  
  38.8%
  
  9
  
  AB-FUBINACA
  
  ab-fubinaca
  
  AB-FUBINACA
  
  AB-FUBINACA
  
  AB-FUBINACA
  
  38.8%
  
  10
  
  1P-LSD
  
  1p-lsd
  
  1P-LSD
  
  1P-LSD
  
  1P-LSD
  
  38.6%
  
  11
  
  5F-PB-22
  
  5f-pb-22
  
  5F-PB-22
  
  5F-PB-22
  
  5F-PB-22
  
  38.6%
  
  12
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  38.3%
  
  13
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  38.3%
  
  14
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  38.1%
  
  15
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  38.0%
  
  16
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  38.0%
  
  17
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  38.0%
  
  18
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  37.8%
  
  19
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  37.8%
  
  20
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  37.8%
  
  21
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  37.8%
  
  22
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  37.8%
  
  23
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  37.8%
  
  24
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  37.8%
  
  25
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  37.7%
  
  26
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  37.7%
  
  27
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  36.4%
  
  28
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  36.3%
  
  29
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  36.1%
  
  30
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  36.1%
- 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-Dealkylation of mixed tertiary amine

Product:

InChI=1S/C11H13F3N2O...

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

N-Oxidation of alicyclic tertiary amine

Product:

InChI=1S/C11H13F3N2O...

Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C11H13F3N2O...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C11H13F3N2O...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Reactions that metabolism produce from this molecule

N-Dealkylation of mixed tertiary amine

Product:

InChI=1S/C11H13F3N2O...

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

N-Oxidation of alicyclic tertiary amine

Product:

InChI=1S/C11H13F3N2O...

Enzymes: CYP1A2, CYP2C8, CYP2C19, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C11H13F3N2O...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Product:

InChI=1S/C11H13F3N2O...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

pTFMPP

1-(4-(Trifluoromethy...

Similarities

AM-2389

AM-2389

Morphine oleate

Ajulemic acid

N,N-diethyl estrone-...

BIS(20)-HUPERZINE B

Dipropanoylmorphine

BIS(12)-HUPERZINE B

Dibutyrylmorphine

BIS(18)-HUPERZINE B

SR 16234

Lubiprostone

Treprostinil

BIS(16)-HUPERZINE B

Phorbol 12,13-butyra...

BMS-986104

N-N-diethyl estradio...

Tonazocine

ACTINOPLANIC ACID A

4alpha-PDD

PMA

pma

Phorbol 12-myristate...

PMA

phorbol 12-myristate...

BCI-838

BCI-838

Phorbol 12-myristate

Gabapentin

gabapentin

Gabapentin

Gabapentin

Gabapentine

Gabapentin

Gabapentin

4alpha-PDH

16β-(Acetyloxy)-3β-{...

Gababutin

Trans-dimethyl gabab...

2-(1-(aminomethyl)-3...

2-(1-(aminomethyl)-3...

Mirogabalin

Mirogabalin

Safrazine

Safrazine

1,3-Diphenylpropan-2...

pip-PEA

4-EtO-N,N-Me-PEA

Amylocaine

MDMAT

MDMAT

1-NP

1-naphthylpiperazine

Naphthylpiperazine

3F-NEB

3F-NEB

methamnetamine

Methamnetamine

Methamnetamine

MPPP

4'-Methyl-α-pyrrolid...

IDA

TFMPP

TFMPP

4-Isopropylamphetami...

dibutylone

Dibutylone

Dibutylone

PF-219,061

(R)-3-(4-propylmorph...

PF-219,061

Selegiline

Selegiline

D-Deprenyl

Selegiline

5-MAPDI

5-MAPDI