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

3,4-Dichloromethylph...

Check on wiki

2

propylphenidate

PPH

Propylphenidate

3

Ritalinic acid

Ritalinic acid

4

Ethylphenidate

ethylphenidate

EPH

Ethylphénidate

Ethylphenidate

49.1%

5

(+/-)-threo-3',5'-Di...

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49.1%

6

Methylphenidate

methylphenidate

MPH

Methylphenidate

Daytrana

Méthylphénidate

Dexmethylphenidate

Methylphenidate

Dexmethylphenidate

49.1%

7

4F-MPH

4-fluoromethylphenid...

4F-MPH

4F-MPH

4-Fluoromethylphenid...

49.1%

8

focalin

Dexmethylphenidate h...

49.1%

9

4F-EPH

4-fluoroethylphenida...

4F-EPH

4F-EPH

4-Fluoroethylphenida...

49.1%

10

1-phenyl-1-(piperidi...

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49.1%

11

3,4-CTMP

3,4-ctmp

3,4-CTMP

3,4-CTMP

Erythro-3,4-dichloro...

49.1%

12

3,4-CTEP

49.1%

13

(RS/SR)-2-[1-(4-chlo...

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49.1%

14

Threo-3,4-dichlorori...

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49.1%

15

(+/-)-threo-4'-Ethyl...

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49.1%

16

4-methylmethylphenid...

4-Me-MPH

4-Methylmethylphenid...

49.1%

17

(+/-)-threo-3-Fluoro...

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49.1%

18

Threo-ritalinol hydr...

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49.1%

19

4-Cl-MPH

49.1%

20

(+/-)-threo-3',4'-Di...

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49.1%

21

3-Cl-MPH

49.1%

22

Threo-ritalinol meth...

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49.1%

23

CTMP-propyl

Check on isomerdesign

(RS/SR)-2-[1-(3,4-di...

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49.0%

24

(RS/SR)-2-[1-(4-chlo...

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49.0%

25

(RS/SR)-2-[1-(4-chlo...

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49.0%

26

Isopropylphenidate

isopropylphenidate

IPH

Isopropylphénidate

Isopropylphenidate

49.0%

27

4F-IPH

49.0%

28

(RS/SR)-2-[1-(4-chlo...

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49.0%

29

(RS/SR)-2-[1-(4-chlo...

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48.9%

30

CPMBP

46.0%
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
  
  MDDE
  
  2
  
  DEA
  
  3
  
  TP
  
  Thioproscaline
  
  4
  
  Camfetamine
  
  Camfetamine
  
  84.1%
  
  5
  
  ED-pyr-PEA
  
  84.1%
  
  6
  
  N,N-Et-3-MA
  
  84.1%
  
  7
  
  2,4-FDNNA
  
  84.1%
  
  8
  
  MDPPP
  
  3',4'-Methylenedioxy...
  
  84.1%
  
  9
  
  4-TFA-HHMA
  
  84.0%
  
  10
  
  5,6,7,8-Tetrahydroya...
  
  84.0%
  
  11
  
  7-Methyl-AET
  
  7-Methyl-α-ethyltryp...
  
  84.0%
  
  12
  
  Desmethoxyyangonin
  
  Desmethoxyyangonin
  
  83.9%
  
  13
  
  DMPA
  
  83.9%
  
  14
  
  Oxaflozane
  
  Oxaflozane
  
  83.6%
  
  15
  
  L
  
  83.6%
  
  16
  
  ETHYL-K
  
  1,3-Benzodioxolyl-N-...
  
  83.6%
  
  17
  
  F-23
  
  83.6%
  
  18
  
  N-pip-2-MA
  
  83.2%
  
  19
  
  F2-MDE
  
  81.4%
- 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
  
  N,N-Me-HME
  
  2
  
  Tryptophol
  
  3
  
  F2-MDA
  
  DiFMDA
  
  4
  
  β-HO,Me-2,5-DMPEA
  
  88.6%
  
  5
  
  2-ADN
  
  2-Amino-1,2-dihydron...
  
  88.5%
  
  6
  
  4F-MAR
  
  4'-Fluoro-4-methylam...
  
  88.5%
  
  7
  
  3′-F-4-MAR
  
  88.5%
  
  8
  
  β,3,4-TMPEA
  
  88.5%
  
  9
  
  4B-MAR
  
  88.5%
  
  10
  
  homo-PMA
  
  88.5%
  
  11
  
  1-(2-Methoxy-5-methy...
  
  88.5%
  
  12
  
  4C-MAR
  
  88.4%
  
  13
  
  β,N-Me-4-MPEA
  
  88.4%
  
  14
  
  N,N-Me-2,5-HMPEA
  
  88.4%
  
  15
  
  2,3-HMeMMPEA
  
  88.4%
  
  16
  
  DESMETHYL-M
  
  88.4%
  
  17
  
  4-FPO
  
  88.4%
  
  18
  
  1-(3,5-Dimethoxyphen...
  
  88.4%
  
  19
  
  3-MeO-MA
  
  3-Methoxymethampheta...
  
  88.3%
  
  20
  
  BO3MM
  
  88.0%
- 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
  
  Fentanyl
  
  fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  2
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  3
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  4
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  38.9%
  
  5
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  38.9%
  
  6
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  38.9%
  
  7
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  38.9%
  
  8
  
  Iso-LSD
  
  LSD
  
  lsd
  
  LSD
  
  l-LSD
  
  d-iso-LSD
  
  l-iso-LSD
  
  Lysergide
  
  LSD
  
  LYSERGIC ACID DIETHY...
  
  LSD
  
  38.8%
  
  9
  
  Pregabalin
  
  pregabalin
  
  Pregabalin
  
  Pregabalin
  
  Prégabaline
  
  Pregabalin
  
  Pregabalin
  
  38.8%
  
  10
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  38.7%
  
  11
  
  4-FA
  
  4-fa
  
  4-FA
  
  4-FA
  
  4-Fluoroamphetamine
  
  38.6%
  
  12
  
  PCP
  
  pcp
  
  PCP
  
  Phencyclidine
  
  PCP
  
  Phencyclidine
  
  Phencyclidine
  
  38.6%
  
  13
  
  AL-LAD
  
  al-lad
  
  AL-LAD
  
  AL-LAD
  
  AL-LAD
  
  38.6%
  
  14
  
  Methiopropamine
  
  Methiopropamine
  
  Méthiopropamine
  
  Methiopropamine
  
  38.6%
  
  15
  
  Cinolazepam
  
  cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  38.6%
  
  16
  
  MiPLA
  
  MIPLA
  
  Methylisopropyllyser...
  
  38.6%
  
  17
  
  PARGY-LAD
  
  PARGY-LAD
  
  PARGY-LAD
  
  38.5%
  
  18
  
  LSZ
  
  lsz
  
  LA-RR-Az
  
  LA-cis-AZ
  
  LSZ
  
  LSZ
  
  Lysergic acid 2,4-di...
  
  38.4%
  
  19
  
  bzp
  
  BZP
  
  Benzylpiperazine
  
  38.2%
  
  20
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  38.2%
  
  21
  
  3-FA
  
  3-fa
  
  3-FA
  
  3-FA
  
  3-Fluoroamphetamine
  
  38.1%
  
  22
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  38.0%
  
  23
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  38.0%
  
  24
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  37.7%
  
  25
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  37.7%
  
  26
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  37.6%
  
  27
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  37.4%
  
  28
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  37.2%
  
  29
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  36.4%
  
  30
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  36.0%
- 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/C12H15F2NO3...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C12H15F2NO3...

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

Hydroxylation of penultimate aliphatic secondary carbon

Product:

InChI=1S/C12H15F2NO3...

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

Hydroxylation of terminal methyl

Product:

InChI=1S/C12H15F2NO3...

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

Terminal desaturation

Product:

InChI=1S/C12H13F2NO2...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

N-Dealkylation of acyclic secondary amine

Product:

InChI=1S/C11H10F2O3/...

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/C11H13F2NO2...

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/C12H15F2NO3...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Aromatic hydroxylation of fused benzene ring

Product:

InChI=1S/C12H15F2NO3...

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

Hydroxylation of penultimate aliphatic secondary carbon

Product:

InChI=1S/C12H15F2NO3...

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

Hydroxylation of terminal methyl

Product:

InChI=1S/C12H15F2NO3...

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

Terminal desaturation

Product:

InChI=1S/C12H13F2NO2...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

N-Dealkylation of acyclic secondary amine

Product:

InChI=1S/C11H10F2O3/...

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/C11H13F2NO2...

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

F2-MBDB

Similarities

3,4-Dichloromethylph...

propylphenidate

PPH

Propylphenidate

Ritalinic acid

Ritalinic acid

Ethylphenidate

ethylphenidate

EPH

Ethylphénidate

Ethylphenidate

(+/-)-threo-3',5'-Di...

Methylphenidate

methylphenidate

MPH

Methylphenidate

Daytrana

Méthylphénidate

Dexmethylphenidate

Methylphenidate

Dexmethylphenidate

4F-MPH

4-fluoromethylphenid...

4F-MPH

4F-MPH

4-Fluoromethylphenid...

focalin

Dexmethylphenidate h...

4F-EPH

4-fluoroethylphenida...

4F-EPH

4F-EPH

4-Fluoroethylphenida...

1-phenyl-1-(piperidi...

3,4-CTMP

3,4-ctmp

3,4-CTMP

3,4-CTMP

Erythro-3,4-dichloro...

3,4-CTEP

(RS/SR)-2-[1-(4-chlo...

Threo-3,4-dichlorori...

(+/-)-threo-4'-Ethyl...

4-methylmethylphenid...

4-Me-MPH

4-Methylmethylphenid...

(+/-)-threo-3-Fluoro...

Threo-ritalinol hydr...

4-Cl-MPH

(+/-)-threo-3',4'-Di...

3-Cl-MPH

Threo-ritalinol meth...

CTMP-propyl

(RS/SR)-2-[1-(3,4-di...

(RS/SR)-2-[1-(4-chlo...

(RS/SR)-2-[1-(4-chlo...

Isopropylphenidate

isopropylphenidate

IPH

Isopropylphénidate

Isopropylphenidate

4F-IPH

(RS/SR)-2-[1-(4-chlo...

(RS/SR)-2-[1-(4-chlo...

CPMBP

MDDE

DEA

TP

Thioproscaline

Camfetamine

Camfetamine

ED-pyr-PEA

N,N-Et-3-MA

2,4-FDNNA

MDPPP

3',4'-Methylenedioxy...

4-TFA-HHMA

5,6,7,8-Tetrahydroya...