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Analogs

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Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[(3S,5R)-3,5-dimethyl-1-piperidyl]ethanamine (1R)-1-(1,3-benzodioxol-5-yl)-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) 0.97 6.22 -41.97 3 4 1 49 277.388 3 ↓
Mid Mid (pH 6-8) 0.97 6.54 -140.86 4 4 2 51 278.396 3 ↓

Analogs

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Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[(3S,5S)-3,5-dimethyl-1-piperidyl]ethanamine (1R)-1-(1,3-benzodioxol-5-yl)-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) 0.97 6.21 -41 3 4 1 49 277.388 3 ↓
Mid Mid (pH 6-8) 0.97 6.57 -138.03 4 4 2 51 278.396 3 ↓

Analogs

23071124
23071124
19260222
19260222

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Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[(3R,5R)-3,5-dimethyl-1-piperidyl]ethanamine (1R)-1-(1,3-benzodioxol-5-yl)-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) 0.97 6.22 -41.19 3 4 1 49 277.388 3 ↓
Mid Mid (pH 6-8) 0.97 6.57 -138.67 4 4 2 51 278.396 3 ↓

Analogs

23071124
23071124

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Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[(2S,6R)-2,6-dimethyl-1-piperidyl]ethanamine (1R)-1-(1,3-benzodioxol-5-yl)-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) 0.92 6.12 -35.37 3 4 1 49 277.388 3 ↓
Hi High (pH 8-9.5) 0.92 3.68 -4.92 2 4 0 48 276.38 3 ↓
Mid Mid (pH 6-8) 0.92 6.11 -126.44 4 4 2 51 278.396 3 ↓

Analogs

23071124
23071124

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Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[(2S,6S)-2,6-dimethyl-1-piperidyl]ethanamine (1R)-1-(1,3-benzodioxol-5-yl)-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) 0.92 6.06 -35.66 3 4 1 49 277.388 3 ↓
Mid Mid (pH 6-8) 0.92 6.04 -131.41 4 4 2 51 278.396 3 ↓

Analogs

23071124
23071124

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Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[(2R,6R)-2,6-dimethyl-1-piperidyl]ethanamine (1R)-1-(1,3-benzodioxol-5-yl)-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) 0.92 5.63 -34.72 3 4 1 49 277.388 3 ↓
Mid Mid (pH 6-8) 0.92 6.03 -133.33 4 4 2 51 278.396 3 ↓

Analogs

23071124
23071124

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Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[(2R)-2-methyl-1-piperidyl]ethanamine (1R)-1-(1,3-benzodioxol-5-yl)-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) 0.59 5.47 -36.12 3 4 1 49 263.361 3 ↓
Mid Mid (pH 6-8) 0.59 5.87 -134.45 4 4 2 51 264.369 3 ↓

Analogs

23071124
23071124

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Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[(2S)-2-methyl-1-piperidyl]ethanamine (1R)-1-(1,3-benzodioxol-5-yl)-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) 0.59 5.88 -36.69 3 4 1 49 263.361 3 ↓
Mid Mid (pH 6-8) 0.59 5.56 -128.28 4 4 2 51 264.369 3 ↓

Analogs

23071124
23071124
19260222
19260222

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Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[(3R)-3-methyl-1-piperidyl]ethanamine (1R)-1-(1,3-benzodioxol-5-yl)-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) 0.50 5.56 -38.27 3 4 1 49 263.361 3 ↓
Mid Mid (pH 6-8) 0.50 5.93 -138.84 4 4 2 51 264.369 3 ↓

Analogs

23071124
23071124
19260222
19260222

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[(3S)-3-methyl-1-piperidyl]ethanamine (1R)-1-(1,3-benzodioxol-5-yl)-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) 0.50 5.56 -38.24 3 4 1 49 263.361 3 ↓
Mid Mid (pH 6-8) 0.50 5.98 -138.62 4 4 2 51 264.369 3 ↓

Analogs

23071124
23071124

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Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[(2R)-2-ethyl-1-piperidyl]ethanamine (1R)-1-(1,3-benzodioxol-5-yl)-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) 1.12 6.04 -36.57 3 4 1 49 277.388 4 ↓
Mid Mid (pH 6-8) 1.12 6.45 -136.79 4 4 2 51 278.396 4 ↓

Analogs

23071124
23071124

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[(2S)-2-ethyl-1-piperidyl]ethanamine (1R)-1-(1,3-benzodioxol-5-yl)-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) 1.12 6.48 -37.12 3 4 1 49 277.388 4 ↓
Mid Mid (pH 6-8) 1.12 6.57 -137.14 4 4 2 51 278.396 4 ↓

Analogs

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Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-(4-ethyl-4-methyl-1-piperidyl)ethanamine (1R)-1-(1,3-benzodioxol-5-yl)-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) 1.24 6.43 -43.15 3 4 1 49 291.415 4 ↓
Hi High (pH 8-9.5) 1.24 4.44 -4.44 2 4 0 48 290.407 4 ↓
Mid Mid (pH 6-8) 1.24 6.78 -142.09 4 4 2 51 292.423 4 ↓

Analogs

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Popular Name: (1S)-1-(1,3-benzodioxol-5-yl)-2-(4-ethyl-4-methyl-1-piperidyl)ethanamine (1S)-1-(1,3-benzodioxol-5-yl)-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) 1.24 6.35 -39.34 3 4 1 49 291.415 4 ↓
Hi High (pH 8-9.5) 1.24 4.1 -4.69 2 4 0 48 290.407 4 ↓
Mid Mid (pH 6-8) 1.24 6.77 -142.04 4 4 2 51 292.423 4 ↓

Analogs

42250274
42250274
70458346
70458346
70458347
70458347

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Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)-1-piperidyl]ethanol (1R)-1-(1,3-benzodioxol-5-yl)-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) 1.47 3.5 -38.93 2 5 1 46 293.387 4 ↓
Lo Low (pH 4.5-6) 1.47 5.78 -108.6 3 5 2 48 294.395 4 ↓

Analogs

70458346
70458346
70458347
70458347
42250269
42250269

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Popular Name: (1S)-1-(1,3-benzodioxol-5-yl)-2-[4-(dimethylamino)-1-piperidyl]ethanol (1S)-1-(1,3-benzodioxol-5-yl)-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) 1.47 3.38 -38.82 2 5 1 46 293.387 4 ↓
Lo Low (pH 4.5-6) 1.47 5.71 -108.29 3 5 2 48 294.395 4 ↓

Parameters Provided:

ring.id = 35473
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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 = 35473 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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