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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 1.38 7.1 -40.5 1 2 1 22 182.287 3 ↓
Hi High (pH 8-9.5) 1.38 5.35 -4.01 0 2 0 20 181.279 3 ↓

Analogs

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Popular Name: 1-[(1R)-2-cyclopropyl-1-methyl-ethyl]piperidin-4-one 1-[(1R)-2-cyclopropyl-1-methyl-e…

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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) 1.38 7.05 -39.69 1 2 1 22 182.287 3 ↓
Hi High (pH 8-9.5) 1.38 5.07 -4.02 0 2 0 20 181.279 3 ↓

Analogs

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Popular Name: (3R)-1-[(1S)-2-cyclopropyl-1-methyl-ethyl]-3-methyl-piperidin-4-one (3R)-1-[(1S)-2-cyclopropyl-1-met…

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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) 1.86 7.69 -39.88 1 2 1 22 196.314 3 ↓
Hi High (pH 8-9.5) 1.86 5.82 -3.75 0 2 0 20 195.306 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(1S)-2-cyclopropyl-1-methyl-ethyl]-3-methyl-piperidin-4-one (3S)-1-[(1S)-2-cyclopropyl-1-met…

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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) 1.86 7.69 -39.8 1 2 1 22 196.314 3 ↓
Hi High (pH 8-9.5) 1.86 5.74 -3.8 0 2 0 20 195.306 3 ↓

Analogs

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Popular Name: 1-[(1S)-1-(cyclopropylmethyl)propyl]piperidin-4-one 1-[(1S)-1-(cyclopropylmethyl)pro…

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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) 1.92 7.52 -40.48 1 2 1 22 196.314 4 ↓
Hi High (pH 8-9.5) 1.92 5.91 -3.84 0 2 0 20 195.306 4 ↓

Analogs

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Popular Name: 1-[(1R)-1-(cyclopropylmethyl)propyl]piperidin-4-one 1-[(1R)-1-(cyclopropylmethyl)pro…

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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) 1.92 7.53 -40.53 1 2 1 22 196.314 4 ↓
Hi High (pH 8-9.5) 1.92 5.93 -3.93 0 2 0 20 195.306 4 ↓

Analogs

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

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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) 2.40 8.05 -39.31 1 2 1 22 210.341 4 ↓
Hi High (pH 8-9.5) 2.40 6.31 -3.67 0 2 0 20 209.333 4 ↓

Analogs

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

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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) 2.40 8.16 -40.67 1 2 1 22 210.341 4 ↓
Hi High (pH 8-9.5) 2.40 6.57 -3.65 0 2 0 20 209.333 4 ↓

Analogs

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

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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) 1.72 6.94 -37.85 1 2 1 22 196.314 3 ↓
Hi High (pH 8-9.5) 1.72 4.94 -3.88 0 2 0 20 195.306 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.72 7.49 -37.19 1 2 1 22 196.314 3 ↓
Hi High (pH 8-9.5) 1.72 5.61 -3.83 0 2 0 20 195.306 3 ↓

Analogs

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

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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) 2.25 7.93 -37.01 1 2 1 22 210.341 4 ↓
Hi High (pH 8-9.5) 2.25 6.1 -3.74 0 2 0 20 209.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.25 7.94 -37.54 1 2 1 22 210.341 4 ↓
Hi High (pH 8-9.5) 2.25 6.45 -3.75 0 2 0 20 209.333 4 ↓

Parameters Provided:

ring.id = 386831
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 = 386831 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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