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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(4-ethylcyclohexyl)methyl]piperidin-4-one 1-[(4-ethylcyclohexyl)methyl]pip…

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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) 2.66 9.05 -43.8 1 2 1 22 224.368 3 ↓
Hi High (pH 8-9.5) 2.66 7.19 -3.8 0 2 0 20 223.36 3 ↓

Analogs

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Popular Name: (3R)-1-[(4-ethylcyclohexyl)methyl]-3-methyl-piperidin-4-one (3R)-1-[(4-ethylcyclohexyl)methy…

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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) 3.14 9.68 -44.12 1 2 1 22 238.395 3 ↓
Hi High (pH 8-9.5) 3.14 7.78 -3.54 0 2 0 20 237.387 3 ↓

Analogs

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Popular Name: (3S)-1-[(4-ethylcyclohexyl)methyl]-3-methyl-piperidin-4-one (3S)-1-[(4-ethylcyclohexyl)methy…

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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) 3.14 9.69 -44.07 1 2 1 22 238.395 3 ↓
Hi High (pH 8-9.5) 3.14 7.83 -3.61 0 2 0 20 237.387 3 ↓

Analogs

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Popular Name: (2S)-1-[(4-ethylcyclohexyl)methyl]-2-methyl-piperidin-4-one (2S)-1-[(4-ethylcyclohexyl)methy…

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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) 2.99 9.54 -41.08 1 2 1 22 238.395 3 ↓
Hi High (pH 8-9.5) 2.99 7.69 -3.75 0 2 0 20 237.387 3 ↓

Analogs

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Popular Name: (2R)-1-[(4-ethylcyclohexyl)methyl]-2-methyl-piperidin-4-one (2R)-1-[(4-ethylcyclohexyl)methy…

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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) 2.99 8.84 -42.64 1 2 1 22 238.395 3 ↓
Hi High (pH 8-9.5) 2.99 7.7 -3.73 0 2 0 20 237.387 3 ↓

Analogs

42580456
42580456
42580459
42580459
42580462
42580462
42580465
42580465

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Popular Name: 1-[(1S)-1-cyclohexylethyl]piperidin-4-one 1-[(1S)-1-cyclohexylethyl]piperi…

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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) 2.53 8.05 -40.98 1 2 1 22 210.341 2 ↓
Hi High (pH 8-9.5) 2.53 6.39 -3.78 0 2 0 20 209.333 2 ↓

Analogs

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Popular Name: 1-[(1R)-1-cyclohexylethyl]piperidin-4-one 1-[(1R)-1-cyclohexylethyl]piperi…

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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) 2.53 8.03 -41.06 1 2 1 22 210.341 2 ↓
Hi High (pH 8-9.5) 2.53 6.38 -3.76 0 2 0 20 209.333 2 ↓

Analogs

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Popular Name: (3R)-1-[(1S)-1-cyclohexylethyl]-3-methyl-piperidin-4-one (3R)-1-[(1S)-1-cyclohexylethyl]-…

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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) 3.01 8.69 -41.12 1 2 1 22 224.368 2 ↓
Hi High (pH 8-9.5) 3.01 6.91 -3.54 0 2 0 20 223.36 2 ↓

Analogs

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Popular Name: (3S)-1-[(1S)-1-cyclohexylethyl]-3-methyl-piperidin-4-one (3S)-1-[(1S)-1-cyclohexylethyl]-…

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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) 3.01 8.69 -41.06 1 2 1 22 224.368 2 ↓
Hi High (pH 8-9.5) 3.01 7.01 -3.59 0 2 0 20 223.36 2 ↓

Analogs

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Popular Name: 1-[(1S)-1-cyclohexylpropyl]piperidin-4-one 1-[(1S)-1-cyclohexylpropyl]piper…

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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) 3.07 8.4 -41 1 2 1 22 224.368 3 ↓
Hi High (pH 8-9.5) 3.07 6.92 -3.65 0 2 0 20 223.36 3 ↓

Analogs

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Popular Name: 1-[(1R)-1-cyclohexylpropyl]piperidin-4-one 1-[(1R)-1-cyclohexylpropyl]piper…

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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) 3.07 8.32 -41.31 1 2 1 22 224.368 3 ↓
Hi High (pH 8-9.5) 3.07 5.87 -3.63 0 2 0 20 223.36 3 ↓

Analogs

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Popular Name: (3R)-1-[(1S)-1-cyclohexylpropyl]-3-methyl-piperidin-4-one (3R)-1-[(1S)-1-cyclohexylpropyl]…

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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) 3.54 9.19 -41.21 1 2 1 22 238.395 3 ↓
Hi High (pH 8-9.5) 3.54 6.8 -3.52 0 2 0 20 237.387 3 ↓

Analogs

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Popular Name: (3R)-1-[(1R)-1-cyclohexylpropyl]-3-methyl-piperidin-4-one (3R)-1-[(1R)-1-cyclohexylpropyl]…

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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) 3.54 8.96 -41.35 1 2 1 22 238.395 3 ↓
Hi High (pH 8-9.5) 3.54 6.5 -3.52 0 2 0 20 237.387 3 ↓

Analogs

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Popular Name: (2R)-1-[(1S)-1-cyclohexylethyl]-2-methyl-piperidin-4-one (2R)-1-[(1S)-1-cyclohexylethyl]-…

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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) 2.86 7.95 -39.51 1 2 1 22 224.368 2 ↓
Hi High (pH 8-9.5) 2.86 6.1 -3.63 0 2 0 20 223.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(1S)-1-cyclohexylethyl]-2-methyl-piperidin-4-one (2S)-1-[(1S)-1-cyclohexylethyl]-…

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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) 2.86 8.35 -38.67 1 2 1 22 224.368 2 ↓
Hi High (pH 8-9.5) 2.86 6.72 -3.6 0 2 0 20 223.36 2 ↓

Analogs

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Popular Name: (2S)-1-[(1S)-1-cyclohexylpropyl]-2-methyl-piperidin-4-one (2S)-1-[(1S)-1-cyclohexylpropyl]…

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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) 3.40 8.86 -38.29 1 2 1 22 238.395 3 ↓
Hi High (pH 8-9.5) 3.40 7.2 -3.55 0 2 0 20 237.387 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(1R)-1-cyclohexylpropyl]-2-methyl-piperidin-4-one (2S)-1-[(1R)-1-cyclohexylpropyl]…

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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) 3.40 8.87 -37.62 1 2 1 22 238.395 3 ↓
Hi High (pH 8-9.5) 3.40 7.17 -3.46 0 2 0 20 237.387 3 ↓

Parameters Provided:

ring.id = 14104
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 = 14104 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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