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

3alpha-O-trans-p-cou...

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2

GSK2838232

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3

Erythrophlamine hydr...

Check on pubchem

4

WF-11605

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49.2%

5

Salvinorin B 1-ethox...

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49.2%

6

Salvinicin A

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Salvinicin A

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49.2%

7

Salvinorin B isoprop...

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49.2%

8

(O10eq)-beta-alanyl-...

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49.2%

9

Eleutherobin

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49.2%

10

PPAHV

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49.2%

11

Salvinorin A

Salvinorin A

Salvinorin A

Salvinorin A

Salvinorin A

49.2%

12

T-2 Toxin

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49.2%

13

Correloid

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Correloid

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49.2%

14

Ingenol-3-bezoate

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49.2%

15

(-)-englerin A

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49.1%

16

Anthoptilide C

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49.1%

17

IDN-5390

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49.1%

18

PYRIPYROPENE A

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49.1%

19

BMS-184476

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49.1%

20

BMS-188797

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49.0%

21

TPI-287

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49.0%

22

BMS-275183

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49.0%

23

Paclitaxel

Check on pubchem

Paclitaxel

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Paclitaxel

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49.0%

24

Larotaxel

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49.0%

25

Cabazitaxel

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49.0%

26

Ortataxel

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49.0%

27

Milataxel

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49.0%

28

Docetaxel

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Docetaxel

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49.0%

29

Simotaxel

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48.9%

30

Taxine

Check on pubchem

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
  
  Yangonin
  
  2
  
  PC4HOP
  
  PCHP
  
  3
  
  PPhA
  
  4
  
  2C-T-28
  
  2C-T-28
  
  84.6%
  
  5
  
  DOTB
  
  84.6%
  
  6
  
  3,5-Cl-4-EPEA
  
  84.6%
  
  7
  
  3,5-Cl-4-PPEA
  
  84.6%
  
  8
  
  Alpinetin
  
  84.5%
  
  9
  
  4-[2-(Dimethylamino)...
  
  84.5%
  
  10
  
  ψ-2C-T-7
  
  84.5%
  
  11
  
  2C-PIP
  
  84.4%
  
  12
  
  Dipentylone
  
  Dipentylone
  
  84.4%
  
  13
  
  2C-T-25
  
  84.4%
  
  14
  
  IDNNA
  
  IDNNA
  
  84.4%
  
  15
  
  TP
  
  Thioproscaline
  
  84.3%
  
  16
  
  4-T-TRIS
  
  Thiotrisescaline
  
  84.2%
  
  17
  
  3,4,5-2C-T-7
  
  84.2%
  
  18
  
  3C-IB
  
  84.1%
  
  19
  
  3C-P
  
  3c-p
  
  3C-P
  
  3C-P
  
  83.9%
- 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
  
  2-Bromosafrole
  
  4
  
  F2-MDMA
  
  88.7%
  
  5
  
  β-HO-2-M-5-MeA
  
  88.7%
  
  6
  
  3-TIM
  
  88.7%
  
  7
  
  2Me3Ph glycidate
  
  88.7%
  
  8
  
  Pargyline
  
  Pargyline
  
  Pargyline
  
  88.7%
  
  9
  
  N-Me-DME
  
  88.7%
  
  10
  
  2-ADN
  
  2-Amino-1,2-dihydron...
  
  88.6%
  
  11
  
  β,3,4-TMPEA
  
  88.5%
  
  12
  
  3′-F-4-MAR
  
  88.5%
  
  13
  
  N-Methylhomoveratryl...
  
  88.4%
  
  14
  
  N-Me-3,5-DMPEA
  
  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
  
  1cP-MiPLA
  
  1cP-MIPLA
  
  2
  
  fluoxetine
  
  Fluoxetine
  
  Fluoxetine
  
  Fluoxetine
  
  Fluoxetine
  
  3
  
  bk-ivp
  
  bk-IVP
  
  4
  
  3-meo-pcpr
  
  3-MeO-PCPr
  
  38.6%
  
  5
  
  Triazolam
  
  triazolam
  
  Triazolam
  
  Triazolam
  
  Triazolam
  
  38.5%
  
  6
  
  5F-PB-22
  
  5f-pb-22
  
  5F-PB-22
  
  5F-PB-22
  
  5F-PB-22
  
  38.5%
  
  7
  
  1P-LSD
  
  1p-lsd
  
  1P-LSD
  
  1P-LSD
  
  1P-LSD
  
  38.5%
  
  8
  
  Buprenorphine
  
  buprenorphine
  
  (18R)-17-(Cyclopropy...
  
  Buprénorphine
  
  Buprenorphine
  
  Buprenorphine
  
  38.3%
  
  9
  
  JWH-018
  
  JWH-018
  
  1-Pentyl-3-(1-naphth...
  
  JWH-018
  
  38.3%
  
  10
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  Salvinorin A
  
  38.2%
  
  11
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  38.1%
  
  12
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  38.0%
  
  13
  
  THJ-2201
  
  THJ-2201
  
  THJ-2201
  
  37.9%
  
  14
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  37.9%
  
  15
  
  Sufentanil
  
  sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  Sufentanil
  
  37.9%
  
  16
  
  4-AcO-DMT
  
  4-aco-dmt
  
  4-AcO-DMT
  
  4-AcO-DMT
  
  O-Acetylpsilocin
  
  37.8%
  
  17
  
  THC-O
  
  Δ9-THC acetate
  
  THC-O-acetate
  
  37.7%
  
  18
  
  Salvinorin B methoxy...
  
  Methoxymethyl salvin...
  
  Salvinorin B methoxy...
  
  Salvinorin B methoxy...
  
  37.7%
  
  19
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  Risperidone
  
  37.7%
  
  20
  
  THJ-018
  
  THJ-018
  
  THJ-018
  
  37.7%
  
  21
  
  JWH-073
  
  JWH-073
  
  1-Butyl-3-(1-naphtho...
  
  JWH-073
  
  37.7%
  
  22
  
  5F-AKB48
  
  5f-akb48
  
  5F-APINACA
  
  5F-AKB48
  
  5F-APINACA
  
  37.7%
  
  23
  
  2C-T-2
  
  2c-t-2
  
  2C-T-2
  
  2C-T-2
  
  2C-T-2
  
  37.7%
  
  24
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  37.6%
  
  25
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  37.4%
  
  26
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  37.0%
  
  27
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  36.2%
  
  28
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  36.2%
  
  29
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  35.8%
  
  30
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  35.8%
- 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 aralkylamine

Product:

InChI=1S/C19H23NO4/c...

Enzymes: EC 2.3.1.87

O-Hydroxylation of monosubstituted benzene

Product:

InChI=1S/C17H21NO4/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP3A4

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C17H21NO4/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C17H21NO4/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C16H19NO3/c...

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

O-Dealkylation

Product:

Metabolite: InChI=1S/C10H15...

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

O-Dealkylation

Product:

Metabolite: Benzaldehyde

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

Hydroxylation of benzene on carbon ortho to electron donating group

Product:

InChI=1S/C17H21NO4/c...

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

Hydroxylation of benzene on carbon ortho to electron donating group

Product:

InChI=1S/C17H21NO4/c...

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

Hydroxylation of benzene on carbon para to electron donating group

Product:

InChI=1S/C17H21NO4/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Reactions that metabolism produce from this molecule

N-Acetylation of aralkylamine

Product:

InChI=1S/C19H23NO4/c...

Enzymes: EC 2.3.1.87

O-Hydroxylation of monosubstituted benzene

Product:

InChI=1S/C17H21NO4/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP3A4

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C17H21NO4/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring

Product:

InChI=1S/C17H21NO4/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

O-Dealkylation

Product:

InChI=1S/C16H19NO3/c...

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

O-Dealkylation

Product:

Metabolite: InChI=1S/C10H15...

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

O-Dealkylation

Product:

Metabolite: Benzaldehyde

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

Hydroxylation of benzene on carbon ortho to electron donating group

Product:

InChI=1S/C17H21NO4/c...

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

Hydroxylation of benzene on carbon ortho to electron donating group

Product:

InChI=1S/C17H21NO4/c...

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

Hydroxylation of benzene on carbon para to electron donating group

Product:

InChI=1S/C17H21NO4/c...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

BZ

Similarities

3alpha-O-trans-p-cou...

GSK2838232

Erythrophlamine hydr...

WF-11605

Salvinorin B 1-ethox...

Salvinicin A

Salvinicin A

Salvinorin B isoprop...

(O10eq)-beta-alanyl-...

Eleutherobin

PPAHV

Salvinorin A

Salvinorin A

Salvinorin A

Salvinorin A

Salvinorin A

T-2 Toxin

Correloid

Correloid

Ingenol-3-bezoate

(-)-englerin A

Anthoptilide C

IDN-5390

PYRIPYROPENE A

BMS-184476

BMS-188797

TPI-287

BMS-275183

Paclitaxel

Paclitaxel

Paclitaxel

Larotaxel

Cabazitaxel

Ortataxel

Milataxel

Docetaxel

Docetaxel

Simotaxel

Taxine

Yangonin

PC4HOP

PCHP

PPhA

2C-T-28

2C-T-28

DOTB

3,5-Cl-4-EPEA

3,5-Cl-4-PPEA

Alpinetin

4-[2-(Dimethylamino)...

ψ-2C-T-7

2C-PIP

Dipentylone

Dipentylone

2C-T-25

IDNNA

IDNNA

TP

Thioproscaline

4-T-TRIS

Thiotrisescaline

3,4,5-2C-T-7

3C-IB

3C-P

3c-p

3C-P

3C-P

Safrole

Safrole

α-Isosafrole

β-Isosafrole

Isosafrole

2-Bromosafrole

F2-MDMA

β-HO-2-M-5-MeA

3-TIM

2Me3Ph glycidate

Pargyline