UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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) 3.03 7.21 -49.68 2 5 1 70 294.419 4 ↓
Hi High (pH 8-9.5) 3.03 6.45 -12.15 1 5 0 65 293.411 4 ↓

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) 3.03 7.43 -49.48 2 5 1 70 294.419 4 ↓
Hi High (pH 8-9.5) 3.03 6.79 -11.67 1 5 0 65 293.411 4 ↓

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) 3.03 7.41 -49.47 2 5 1 70 294.419 4 ↓
Hi High (pH 8-9.5) 3.03 6.09 -7.54 1 5 0 65 293.411 4 ↓

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) 3.03 7.32 -50.55 2 5 1 70 294.419 4 ↓
Hi High (pH 8-9.5) 3.03 6.48 -10.61 1 5 0 65 293.411 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[(1-methyl-4-piperidyl)amino]cycloheptanecarbonitrile (1S,2R)-2-[(1-methyl-4-piperidyl…

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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) 2.58 6.72 -39.8 2 3 1 40 236.383 2 ↓

Analogs

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Popular Name: (1S,2S)-2-[(1-methyl-4-piperidyl)amino]cycloheptanecarbonitrile (1S,2S)-2-[(1-methyl-4-piperidyl…

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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) 2.58 7.04 -35.9 2 3 1 40 236.383 2 ↓

Analogs

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Popular Name: (1R,2R)-2-[(1-methyl-4-piperidyl)amino]cycloheptanecarbonitrile (1R,2R)-2-[(1-methyl-4-piperidyl…

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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) 2.58 6.58 -35.33 2 3 1 40 236.383 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(1-methyl-4-piperidyl)amino]cycloheptanecarbonitrile (1R,2S)-2-[(1-methyl-4-piperidyl…

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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) 2.58 6.75 -38.39 2 3 1 40 236.383 2 ↓

Analogs

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Popular Name: (1S,2R)-2-[(1-methylsulfonyl-4-piperidyl)amino]cycloheptanecarbonitrile (1S,2R)-2-[(1-methylsulfonyl-4-p…

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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) 1.95 4.03 -56.31 2 5 1 78 300.448 3 ↓
Hi High (pH 8-9.5) 1.95 3.27 -13.81 1 5 0 73 299.44 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(1-methylsulfonyl-4-piperidyl)amino]cycloheptanecarbonitrile (1S,2S)-2-[(1-methylsulfonyl-4-p…

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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) 1.95 4.27 -50.98 2 5 1 78 300.448 3 ↓
Hi High (pH 8-9.5) 1.95 3.64 -16.86 1 5 0 73 299.44 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(1-methylsulfonyl-4-piperidyl)amino]cycloheptanecarbonitrile (1R,2R)-2-[(1-methylsulfonyl-4-p…

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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) 1.95 4.27 -50.98 2 5 1 78 300.448 3 ↓
Hi High (pH 8-9.5) 1.95 3.16 -15.04 1 5 0 73 299.44 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(1-methylsulfonyl-4-piperidyl)amino]cycloheptanecarbonitrile (1R,2S)-2-[(1-methylsulfonyl-4-p…

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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) 1.95 4.13 -56.85 2 5 1 78 300.448 3 ↓
Hi High (pH 8-9.5) 1.95 3.29 -12.54 1 5 0 73 299.44 3 ↓

Analogs

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Popular Name: (1S,2R)-2-[(1-propyl-4-piperidyl)amino]cycloheptanecarbonitrile (1S,2R)-2-[(1-propyl-4-piperidyl…

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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) 3.46 8.13 -39.7 2 3 1 40 264.437 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(1-propyl-4-piperidyl)amino]cycloheptanecarbonitrile (1S,2S)-2-[(1-propyl-4-piperidyl…

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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) 3.46 8.44 -35.68 2 3 1 40 264.437 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(1-propyl-4-piperidyl)amino]cycloheptanecarbonitrile (1R,2R)-2-[(1-propyl-4-piperidyl…

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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) 3.46 7.98 -35.11 2 3 1 40 264.437 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(1-propyl-4-piperidyl)amino]cycloheptanecarbonitrile (1R,2S)-2-[(1-propyl-4-piperidyl…

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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) 3.46 8.14 -38.3 2 3 1 40 264.437 4 ↓

Analogs

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Popular Name: 2-[4-(cycloheptylamino)-1-piperidyl]-N,N-dimethyl-acetamide 2-[4-(cycloheptylamino)-1-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) 1.84 5.39 -40.77 2 4 1 40 282.452 4 ↓
Mid Mid (pH 6-8) 1.84 7.54 -108 3 4 2 41 283.46 4 ↓

Analogs

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Popular Name: N-cycloheptyl-1-prop-2-ynyl-piperidin-4-amine N-cycloheptyl-1-prop-2-ynyl-pipe…

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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) 3.09 6.19 -38.14 2 2 1 20 235.395 3 ↓

Analogs

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Popular Name: N-cycloheptyl-1-(3-methylbut-2-enyl)piperidin-4-amine N-cycloheptyl-1-(3-methylbut-2-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) 4.60 7.67 -36.45 2 2 1 20 265.465 4 ↓
Lo Low (pH 4.5-6) 4.60 9.94 -104.78 3 2 2 21 266.473 4 ↓

Analogs

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Popular Name: 4-(cycloheptylamino)piperidine-1-carboxamide 4-(cycloheptylamino)piperidine-1…

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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) 2.20 3.73 -48.04 4 4 1 63 240.371 2 ↓

Analogs

42768014
42768014
42768017
42768017

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Popular Name: N-cycloheptyl-1-(2,2,2-trifluoroethyl)piperidin-4-amine N-cycloheptyl-1-(2,2,2-trifluoro…

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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) 3.85 6.27 -39.51 2 2 1 20 279.37 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(1-propyl-4-piperidyl)amino]cycloheptanol (1S,2R)-2-[(1-propyl-4-piperidyl…

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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 5.64 -100.65 4 3 2 41 256.434 4 ↓
Hi High (pH 8-9.5) 2.66 3.41 -32.83 3 3 1 40 255.426 4 ↓
Hi High (pH 8-9.5) 2.66 4.66 -33.73 3 3 1 37 255.426 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(1-propyl-4-piperidyl)amino]cycloheptanol (1S,2S)-2-[(1-propyl-4-piperidyl…

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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 5.82 -98.15 4 3 2 41 256.434 4 ↓
Hi High (pH 8-9.5) 2.66 3.6 -31.92 3 3 1 40 255.426 4 ↓
Hi High (pH 8-9.5) 2.66 4.87 -32.21 3 3 1 37 255.426 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(1-propyl-4-piperidyl)amino]cycloheptanol (1R,2R)-2-[(1-propyl-4-piperidyl…

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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 5.81 -98.12 4 3 2 41 256.434 4 ↓
Hi High (pH 8-9.5) 2.66 3.59 -31.89 3 3 1 40 255.426 4 ↓
Hi High (pH 8-9.5) 2.66 4.8 -31.74 3 3 1 37 255.426 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(1-propyl-4-piperidyl)amino]cycloheptanol (1R,2S)-2-[(1-propyl-4-piperidyl…

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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 5.64 -100.68 4 3 2 41 256.434 4 ↓
Hi High (pH 8-9.5) 2.66 3.41 -32.88 3 3 1 40 255.426 4 ↓
Hi High (pH 8-9.5) 2.66 4.66 -32.88 3 3 1 37 255.426 4 ↓

Parameters Provided:

ring.id = 156160
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 = 156160 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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