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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41512879
41512879

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Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-hydroxy-4-methyl-7-(1-piperidylmethyl)benzofuran-3-one (2Z)-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) 4.11 9.09 -45.61 2 6 1 73 394.447 3 ↓
Mid Mid (pH 6-8) 4.11 9.67 -30.36 1 6 0 76 393.439 3 ↓

Analogs

41511516
41511516

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Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-hydroxy-4-methyl-7-[[(2S)-2-methyl-1-piperidyl]methyl]benzo (2Z)-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) 4.43 9.21 -38.63 2 6 1 73 408.474 3 ↓
Mid Mid (pH 6-8) 4.43 9.97 -27.04 1 6 0 76 407.466 3 ↓

Analogs

41511512
41511512

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Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-hydroxy-4-methyl-7-[[(2R)-2-methyl-1-piperidyl]methyl]benzo (2Z)-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) 4.43 9.56 -43.2 2 6 1 73 408.474 3 ↓
Mid Mid (pH 6-8) 4.43 10.13 -28.23 1 6 0 76 407.466 3 ↓

Analogs

41512306
41512306
41583684
41583684
41583685
41583685
41583686
41583686

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Popular Name: (2E)-2-(1,3-benzodioxol-5-ylmethylene)-6-hydroxy-4-methyl-7-[[(3S)-3-methyl-1-piperidyl]methyl]benzo (2E)-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) 4.35 9.52 -43.13 2 6 1 73 408.474 3 ↓
Mid Mid (pH 6-8) 4.35 10.1 -28.31 1 6 0 76 407.466 3 ↓

Analogs

41583684
41583684
41583685
41583685
41583686
41583686
41512302
41512302

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Popular Name: (2E)-2-(1,3-benzodioxol-5-ylmethylene)-6-hydroxy-4-methyl-7-[[(3R)-3-methyl-1-piperidyl]methyl]benzo (2E)-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) 4.35 9.21 -43.84 2 6 1 73 408.474 3 ↓
Mid Mid (pH 6-8) 4.35 9.98 -29.44 1 6 0 76 407.466 3 ↓

Analogs

41510979
41510979

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Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-hydroxy-4-methyl-7-[(4-methyl-1-piperidyl)methyl]benzofuran (2Z)-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) 4.35 9.34 -41.87 2 6 1 73 408.474 3 ↓
Mid Mid (pH 6-8) 4.35 10.11 -28 1 6 0 76 407.466 3 ↓

Analogs

41583685
41583685
41583686
41583686
41512302
41512302
41512306
41512306

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Popular Name: (2E)-2-(1,3-benzodioxol-5-ylmethylene)-7-[[(3S,5R)-3,5-dimethyl-1-piperidyl]methyl]-6-hydroxy-4-meth (2E)-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) 4.82 10.11 -43.13 2 6 1 73 422.501 3 ↓
Mid Mid (pH 6-8) 4.82 10.68 -28.52 1 6 0 76 421.493 3 ↓

Analogs

41583686
41583686
41583684
41583684
41512302
41512302
41512306
41512306

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Popular Name: (2E)-2-(1,3-benzodioxol-5-ylmethylene)-7-[[(3S,5S)-3,5-dimethyl-1-piperidyl]methyl]-6-hydroxy-4-meth (2E)-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) 4.82 10.11 -42.81 2 6 1 73 422.501 3 ↓
Mid Mid (pH 6-8) 4.82 10.69 -27.78 1 6 0 76 421.493 3 ↓

Analogs

41583684
41583684
41583685
41583685
41512302
41512302
41512306
41512306

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-(1,3-benzodioxol-5-ylmethylene)-7-[[(3R,5R)-3,5-dimethyl-1-piperidyl]methyl]-6-hydroxy-4-meth (2E)-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) 4.82 10.11 -42.71 2 6 1 73 422.501 3 ↓
Mid Mid (pH 6-8) 4.82 10.68 -28.3 1 6 0 76 421.493 3 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.21 10.48 -53.38 2 8 1 100 466.51 6 ↓
Hi High (pH 8-9.5) 4.21 8.22 -13.22 1 8 0 98 465.502 6 ↓
Mid Mid (pH 6-8) 4.21 11.06 -34.87 1 8 0 102 465.502 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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) 3.83 9.53 -54.09 2 8 1 100 452.483 6 ↓
Hi High (pH 8-9.5) 3.83 7.28 -12.58 1 8 0 98 451.475 6 ↓
Mid Mid (pH 6-8) 3.83 10.3 -37.76 1 8 0 102 451.475 6 ↓

Analogs

41586416
41586416

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Popular Name: ethyl ethyl

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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) 4.21 10.61 -49.75 2 8 1 100 466.51 6 ↓
Hi High (pH 8-9.5) 4.21 8.93 -42.86 0 8 -1 101 464.494 6 ↓
Mid Mid (pH 6-8) 4.21 11.18 -30.87 1 8 0 102 465.502 6 ↓

Analogs

41586415
41586415

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Popular Name: ethyl ethyl

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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) 4.21 10.3 -50.19 2 8 1 100 466.51 6 ↓
Hi High (pH 8-9.5) 4.21 8.84 -44.66 0 8 -1 101 464.494 6 ↓
Mid Mid (pH 6-8) 4.21 8.07 -11.57 1 8 0 98 465.502 6 ↓

Analogs

41586524
41586524

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Popular Name: ethyl ethyl

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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) 3.83 9.96 -50.03 2 8 1 100 452.483 6 ↓
Hi High (pH 8-9.5) 3.83 8.28 -42 0 8 -1 101 450.467 6 ↓
Mid Mid (pH 6-8) 3.83 7.7 -12.31 1 8 0 98 451.475 6 ↓

Analogs

41586523
41586523

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Popular Name: ethyl ethyl

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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) 3.83 9.64 -50.43 2 8 1 100 452.483 6 ↓
Hi High (pH 8-9.5) 3.83 8.19 -43.74 0 8 -1 101 450.467 6 ↓
Mid Mid (pH 6-8) 3.83 7.42 -11.7 1 8 0 98 451.475 6 ↓

Parameters Provided:

ring.id = 537554
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 = 537554 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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