UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]pyrrolidin-3-one 1-[(1S,2R,4R)-2,4-dimethylcycloh…

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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) 1.80 7.1 -39.78 1 2 1 22 196.314 1 ↓
Hi High (pH 8-9.5) 1.80 5.07 -3.38 0 2 0 20 195.306 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,2R,4S)-2,4-dimethylcyclohexyl]pyrrolidin-3-one 1-[(1S,2R,4S)-2,4-dimethylcycloh…

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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) 1.80 7.16 -39.75 1 2 1 22 196.314 1 ↓
Hi High (pH 8-9.5) 1.80 5.08 -3.43 0 2 0 20 195.306 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]pyrrolidin-3-one 1-[(1R,2R,4R)-2,4-dimethylcycloh…

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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) 1.80 7.12 -39.46 1 2 1 22 196.314 1 ↓
Hi High (pH 8-9.5) 1.80 5.05 -3.33 0 2 0 20 195.306 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]pyrrolidin-3-one 1-[(1R,2R,4S)-2,4-dimethylcycloh…

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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) 1.80 6.89 -39.45 1 2 1 22 196.314 1 ↓
Hi High (pH 8-9.5) 1.80 4.82 -3.33 0 2 0 20 195.306 1 ↓

Analogs

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Popular Name: 1-cyclohexylpyrrolidin-3-one 1-cyclohexylpyrrolidin-3-one

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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) 1.55 6.09 -39.32 1 2 1 22 168.26 1 ↓
Hi High (pH 8-9.5) 1.55 3.58 -3.86 0 2 0 20 167.252 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]pyrrolidin-3-one 1-[(1S,2R,3R)-2,3-dimethylcycloh…

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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) 2.03 7.04 -39.68 1 2 1 22 196.314 1 ↓
Hi High (pH 8-9.5) 2.03 4.97 -3.36 0 2 0 20 195.306 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]pyrrolidin-3-one 1-[(1S,2R,3S)-2,3-dimethylcycloh…

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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) 2.03 6.93 -39.41 1 2 1 22 196.314 1 ↓
Hi High (pH 8-9.5) 2.03 4.85 -3.33 0 2 0 20 195.306 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]pyrrolidin-3-one 1-[(1R,2R,3R)-2,3-dimethylcycloh…

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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) 2.03 6.74 -38.27 1 2 1 22 196.314 1 ↓
Hi High (pH 8-9.5) 2.03 4.57 -3.55 0 2 0 20 195.306 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]pyrrolidin-3-one 1-[(1R,2R,3S)-2,3-dimethylcycloh…

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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) 2.03 6.99 -39.42 1 2 1 22 196.314 1 ↓
Hi High (pH 8-9.5) 2.03 4.92 -3.42 0 2 0 20 195.306 1 ↓

Analogs

42580468
42580468
42580471
42580471
42580473
42580473
42580476
42580476

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,2R)-2-methylcyclohexyl]pyrrolidin-3-one 1-[(1S,2R)-2-methylcyclohexyl]py…

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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) 1.79 6.57 -39.15 1 2 1 22 182.287 1 ↓
Hi High (pH 8-9.5) 1.79 4.49 -3.37 0 2 0 20 181.279 1 ↓

Analogs

42580468
42580468
42580471
42580471
42580473
42580473
42580476
42580476

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,2S)-2-methylcyclohexyl]pyrrolidin-3-one 1-[(1S,2S)-2-methylcyclohexyl]py…

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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) 1.79 6.5 -38.23 1 2 1 22 182.287 1 ↓
Hi High (pH 8-9.5) 1.79 4.37 -3.82 0 2 0 20 181.279 1 ↓

Analogs

42580468
42580468
42580471
42580471
42580473
42580473
42580476
42580476

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,2R)-2-methylcyclohexyl]pyrrolidin-3-one 1-[(1R,2R)-2-methylcyclohexyl]py…

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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) 1.79 6.51 -38.88 1 2 1 22 182.287 1 ↓
Hi High (pH 8-9.5) 1.79 4.44 -3.41 0 2 0 20 181.279 1 ↓

Analogs

42580468
42580468
42580471
42580471
42580473
42580473
42580476
42580476

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,2S)-2-methylcyclohexyl]pyrrolidin-3-one 1-[(1R,2S)-2-methylcyclohexyl]py…

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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) 1.79 6.56 -39.01 1 2 1 22 182.287 1 ↓
Hi High (pH 8-9.5) 1.79 4.48 -3.36 0 2 0 20 181.279 1 ↓

Analogs

42580488
42580488

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methylcyclohexyl)pyrrolidin-3-one 1-(4-methylcyclohexyl)pyrrolidin…

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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) 1.32 6.71 -40.37 1 2 1 22 182.287 1 ↓
Hi High (pH 8-9.5) 1.32 4.26 -3.48 0 2 0 20 181.279 1 ↓

Analogs

42580488
42580488

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-propylcyclohexyl)pyrrolidin-3-one 1-(4-propylcyclohexyl)pyrrolidin…

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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) 2.57 8.11 -40.22 1 2 1 22 210.341 3 ↓
Hi High (pH 8-9.5) 2.57 5.6 -3.75 0 2 0 20 209.333 3 ↓

Parameters Provided:

ring.id = 392447
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 = 392447 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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