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Analogs

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Popular Name: (2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)propan-2-amine (2S)-N-(1,3-benzodioxol-5-ylmeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.68 8.33 -48.78 2 3 1 35 288.342 5 ↓
Mid Mid (pH 6-8) 3.68 7.14 -6.48 1 3 0 30 287.334 5 ↓

Analogs

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Popular Name: (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)propan-2-amine (2R)-N-(1,3-benzodioxol-5-ylmeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.68 8.33 -49.73 2 3 1 35 288.342 5 ↓
Mid Mid (pH 6-8) 3.68 7.3 -7.74 1 3 0 30 287.334 5 ↓

Analogs

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Popular Name: N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(4-chlorophenyl)ethanamine N-[(7-bromo-1,3-benzodioxol-5-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.61 7.4 -6.58 1 3 0 30 368.658 5 ↓
Mid Mid (pH 6-8) 4.61 8.81 -58.77 2 3 1 35 369.666 5 ↓

Analogs

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Popular Name: N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-(4-chlorophenyl)ethanamine N-[(6-bromo-1,3-benzodioxol-5-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.61 7.39 -5.2 1 3 0 30 368.658 5 ↓
Lo Low (pH 4.5-6) 4.61 8.82 -48.71 2 3 1 35 369.666 5 ↓

Analogs

34962566
34962566
34962568
34962568
36783483
36783483
36783484
36783484
36786953
36786953

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Popular Name: N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine N-[(7-bromo-1,3-benzodioxol-5-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.57 6.11 -10.57 1 5 0 49 394.265 7 ↓
Mid Mid (pH 6-8) 3.57 7.53 -61.62 2 5 1 54 395.273 7 ↓

Analogs

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Popular Name: (1R)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-1-[4-(trifluoromethoxy)phenyl]ethanol (1R)-2-[(7-methoxy-1,3-benzodiox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.96 2.36 -11.48 2 6 0 69 385.338 8 ↓
Mid Mid (pH 6-8) 2.96 3.73 -61.17 3 6 1 74 386.346 8 ↓

Analogs

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Popular Name: (1S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-1-[4-(trifluoromethoxy)phenyl]ethanol (1S)-2-[(7-methoxy-1,3-benzodiox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.96 2.24 -11.55 2 6 0 69 385.338 8 ↓
Mid Mid (pH 6-8) 2.96 3.66 -61.17 3 6 1 74 386.346 8 ↓

Analogs

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Popular Name: (1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-fluorophenyl)ethanol (1S)-2-(1,3-benzodioxol-5-ylmeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.34 3.3 -8.43 2 4 0 51 289.306 5 ↓
Mid Mid (pH 6-8) 2.34 4.65 -54.45 3 4 1 55 290.314 5 ↓

Analogs

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Popular Name: (1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-fluorophenyl)ethanol (1R)-2-(1,3-benzodioxol-5-ylmeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.34 3.3 -9.25 2 4 0 51 289.306 5 ↓
Mid Mid (pH 6-8) 2.34 4.73 -54.91 3 4 1 55 290.314 5 ↓

Analogs

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Popular Name: (1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)ethanol (1S)-2-(1,3-benzodioxol-5-ylmeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.98 3.85 -7.79 2 4 0 51 350.212 5 ↓
Mid Mid (pH 6-8) 2.98 5.2 -53.43 3 4 1 55 351.22 5 ↓

Analogs

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Popular Name: (1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)ethanol (1R)-2-(1,3-benzodioxol-5-ylmeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.98 3.85 -8.47 2 4 0 51 350.212 5 ↓
Mid Mid (pH 6-8) 2.98 5.27 -53.78 3 4 1 55 351.22 5 ↓

Analogs

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Popular Name: (1R)-1-(2,4-difluorophenyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol (1R)-1-(2,4-difluorophenyl)-2-[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.24 2.7 -12.16 2 5 0 60 337.322 6 ↓
Lo Low (pH 4.5-6) 2.24 4.07 -58.62 3 5 1 65 338.33 6 ↓

Analogs

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Popular Name: (1S)-1-(2,4-difluorophenyl)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol (1S)-1-(2,4-difluorophenyl)-2-[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.24 2.6 -11.25 2 5 0 60 337.322 6 ↓
Lo Low (pH 4.5-6) 2.24 4.01 -58.03 3 5 1 65 338.33 6 ↓

Analogs

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Popular Name: N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-phenyl-ethanamine N-[(7-chloro-1,3-benzodioxol-5-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.80 6.85 -5.92 1 3 0 30 289.762 5 ↓
Mid Mid (pH 6-8) 3.80 8.21 -53.16 2 3 1 35 290.77 5 ↓

Analogs

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Popular Name: N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(4-fluorophenyl)ethanamine N-[(7-bromo-1,3-benzodioxol-5-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.09 7.03 -6.99 1 3 0 30 352.203 5 ↓
Mid Mid (pH 6-8) 4.09 8.38 -58.21 2 3 1 35 353.211 5 ↓

Analogs

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Popular Name: N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(4-fluorophenyl)ethanamine N-[(7-chloro-1,3-benzodioxol-5-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.96 6.92 -7.1 1 3 0 30 307.752 5 ↓
Mid Mid (pH 6-8) 3.96 8.28 -58.41 2 3 1 35 308.76 5 ↓

Analogs

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Popular Name: N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(4-chlorophenyl)ethanamine N-[(7-chloro-1,3-benzodioxol-5-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.47 7.37 -6.43 1 3 0 30 324.207 5 ↓
Mid Mid (pH 6-8) 4.47 8.73 -57.2 2 3 1 35 325.215 5 ↓

Analogs

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Popular Name: (2R)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-phenyl-propan-1-amine (2R)-N-[(7-bromo-1,3-benzodioxol…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.73 7.62 -5.67 1 3 0 30 348.24 5 ↓
Mid Mid (pH 6-8) 4.73 8.84 -52.55 2 3 1 35 349.248 5 ↓

Analogs

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Popular Name: (2S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-phenyl-propan-1-amine (2S)-N-[(7-bromo-1,3-benzodioxol…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.73 7.46 -5.77 1 3 0 30 348.24 5 ↓
Mid Mid (pH 6-8) 4.73 8.83 -52.57 2 3 1 35 349.248 5 ↓

Analogs

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Popular Name: (2R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-phenyl-propan-1-amine (2R)-N-[(7-chloro-1,3-benzodioxo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.60 7.52 -5.79 1 3 0 30 303.789 5 ↓
Mid Mid (pH 6-8) 4.60 8.74 -52.82 2 3 1 35 304.797 5 ↓

Analogs

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Popular Name: (2S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-phenyl-propan-1-amine (2S)-N-[(7-chloro-1,3-benzodioxo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.60 7.36 -5.83 1 3 0 30 303.789 5 ↓
Mid Mid (pH 6-8) 4.60 8.73 -52.82 2 3 1 35 304.797 5 ↓

Analogs

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Popular Name: N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(2-fluorophenyl)ethanamine N-[(7-bromo-1,3-benzodioxol-5-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.04 6.99 -7.29 1 3 0 30 352.203 5 ↓
Lo Low (pH 4.5-6) 4.04 8.35 -51.42 2 3 1 35 353.211 5 ↓

Analogs

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Popular Name: N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2-fluorophenyl)ethanamine N-[(7-chloro-1,3-benzodioxol-5-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.91 6.89 -7.39 1 3 0 30 307.752 5 ↓
Lo Low (pH 4.5-6) 3.91 8.24 -51.64 2 3 1 35 308.76 5 ↓

Parameters Provided:

ring.id = 8105
filter.purchasability = annotated
page.format = targets
page.num = 1

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SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 8105 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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