UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35728216
35728216
37805180
37805180
37805203
37805203
37805204
37805204
37805232
37805232

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Popular Name: (1-aminocyclohexyl)-(4-ethylpiperazin-1-yl)methanone (1-aminocyclohexyl)-(4-ethylpipe…

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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 2.66 -47.73 3 4 1 51 240.371 2 ↓
Hi High (pH 8-9.5) 1.32 2.39 -8.46 2 4 0 50 239.363 2 ↓
Mid Mid (pH 6-8) 1.32 4.93 -113.36 4 4 2 52 241.379 2 ↓

Analogs

35728216
35728216
37805180
37805180
37805203
37805203
37805204
37805204
37805232
37805232

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Popular Name: (1-aminocyclohexyl)-(4-methylpiperazin-1-yl)methanone (1-aminocyclohexyl)-(4-methylpip…

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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) 0.94 1.86 -47.91 3 4 1 51 226.344 1 ↓
Hi High (pH 8-9.5) 0.94 1.59 -8.81 2 4 0 50 225.336 1 ↓
Mid Mid (pH 6-8) 0.94 4.24 -114.6 4 4 2 52 227.352 1 ↓

Analogs

37038476
37038476
37038821
37038821
37038822
37038822
31946057
31946057

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Popular Name: cyclohexyl-[4-(2,2-dimethylpropyl)piperazin-1-yl]methanone cyclohexyl-[4-(2,2-dimethylpropy…

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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) 3.55 7.49 -6.44 0 3 0 24 266.429 3 ↓
Mid Mid (pH 6-8) 3.55 9.07 -42.87 1 3 1 25 267.437 3 ↓

Analogs

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Popular Name: [4-(2-aminoethyl)piperazin-1-yl]-(4-tert-butylcyclohexyl)methanone [4-(2-aminoethyl)piperazin-1-yl]…

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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) 1.75 4.21 -48.68 3 4 1 51 296.479 4 ↓
Hi High (pH 8-9.5) 1.75 3.82 -6.51 2 4 0 50 295.471 4 ↓
Lo Low (pH 4.5-6) 1.75 6.41 -127.56 4 4 2 52 297.487 4 ↓

Analogs

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Popular Name: (4-tert-butylcyclohexyl)-[(2R)-2-methylpiperazin-1-yl]methanone (4-tert-butylcyclohexyl)-[(2R)-2…

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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) 2.68 6.94 -49.9 2 3 1 37 267.437 2 ↓
Mid Mid (pH 6-8) 2.68 5.6 -6.02 1 3 0 32 266.429 2 ↓

Analogs

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Popular Name: (4-tert-butylcyclohexyl)-[(2S)-2-methylpiperazin-1-yl]methanone (4-tert-butylcyclohexyl)-[(2S)-2…

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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) 2.68 7 -50.11 2 3 1 37 267.437 2 ↓
Mid Mid (pH 6-8) 2.68 5.66 -6.2 1 3 0 32 266.429 2 ↓

Analogs

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Popular Name: cyclohexyl-[(3R)-3-methylpiperazin-1-yl]methanone cyclohexyl-[(3R)-3-methylpiperaz…

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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) 1.93 5.09 -47.36 2 3 1 37 211.329 1 ↓
Mid Mid (pH 6-8) 1.93 3.85 -7.2 1 3 0 32 210.321 1 ↓

Analogs

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Popular Name: cyclohexyl-[(3S)-3-methylpiperazin-1-yl]methanone cyclohexyl-[(3S)-3-methylpiperaz…

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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) 1.93 5.15 -47 2 3 1 37 211.329 1 ↓
Mid Mid (pH 6-8) 1.93 3.89 -7.43 1 3 0 32 210.321 1 ↓

Analogs

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Popular Name: cyclohexyl-[(2R,5R)-2,5-dimethylpiperazin-1-yl]methanone cyclohexyl-[(2R,5R)-2,5-dimethyl…

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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) 2.26 5.92 -45.69 2 3 1 37 225.356 1 ↓
Mid Mid (pH 6-8) 2.26 4.64 -7.21 1 3 0 32 224.348 1 ↓

Analogs

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Popular Name: cyclohexyl-[(2S,5R)-2,5-dimethylpiperazin-1-yl]methanone cyclohexyl-[(2S,5R)-2,5-dimethyl…

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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) 2.26 5.68 -46.07 2 3 1 37 225.356 1 ↓
Mid Mid (pH 6-8) 2.26 4.43 -5.93 1 3 0 32 224.348 1 ↓

Analogs

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Popular Name: cyclohexyl-[(2R,5S)-2,5-dimethylpiperazin-1-yl]methanone cyclohexyl-[(2R,5S)-2,5-dimethyl…

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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) 2.26 5.61 -45.73 2 3 1 37 225.356 1 ↓
Mid Mid (pH 6-8) 2.26 4.36 -5.72 1 3 0 32 224.348 1 ↓

Analogs

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Popular Name: cyclohexyl-[(2S,5S)-2,5-dimethylpiperazin-1-yl]methanone cyclohexyl-[(2S,5S)-2,5-dimethyl…

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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) 2.26 5.86 -46.13 2 3 1 37 225.356 1 ↓
Mid Mid (pH 6-8) 2.26 4.69 -6.89 1 3 0 32 224.348 1 ↓

Analogs

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Popular Name: cyclohexyl-(2,2-dimethylpiperazin-1-yl)methanone cyclohexyl-(2,2-dimethylpiperazi…

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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) 2.06 5.59 -49.76 2 3 1 37 225.356 1 ↓
Mid Mid (pH 6-8) 2.06 4.24 -6.39 1 3 0 32 224.348 1 ↓

Analogs

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Popular Name: 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-(methylcarbamoyl)acetamide 2-[4-(cyclohexanecarbonyl)pipera…

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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) 1.10 3.05 -20.86 2 7 0 82 310.398 3 ↓

Analogs

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Popular Name: cyclohexyl-[(2S,6R)-2,6-dimethylpiperazin-1-yl]methanone cyclohexyl-[(2S,6R)-2,6-dimethyl…

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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) 1.91 5.07 -49.06 2 3 1 37 225.356 1 ↓
Mid Mid (pH 6-8) 1.91 3.75 -6.55 1 3 0 32 224.348 1 ↓

Analogs

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Popular Name: cyclohexyl-[(2S,6S)-2,6-dimethylpiperazin-1-yl]methanone cyclohexyl-[(2S,6S)-2,6-dimethyl…

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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) 1.91 5.57 -48.64 2 3 1 37 225.356 1 ↓
Mid Mid (pH 6-8) 1.91 4.24 -6.08 1 3 0 32 224.348 1 ↓

Analogs

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Popular Name: cyclohexyl-[(2R,6R)-2,6-dimethylpiperazin-1-yl]methanone cyclohexyl-[(2R,6R)-2,6-dimethyl…

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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) 1.91 5.69 -48.15 2 3 1 37 225.356 1 ↓
Mid Mid (pH 6-8) 1.91 4.33 -6.04 1 3 0 32 224.348 1 ↓

Analogs

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Popular Name: (4-butylcyclohexyl)-[(2S,6R)-2,6-dimethylpiperazin-1-yl]methanone (4-butylcyclohexyl)-[(2S,6R)-2,6…

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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) 3.43 7.87 -48.9 2 3 1 37 281.464 4 ↓
Mid Mid (pH 6-8) 3.43 6.56 -6.33 1 3 0 32 280.456 4 ↓

Analogs

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Popular Name: (4-butylcyclohexyl)-[(2S,6S)-2,6-dimethylpiperazin-1-yl]methanone (4-butylcyclohexyl)-[(2S,6S)-2,6…

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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) 3.43 8.26 -46.67 2 3 1 37 281.464 4 ↓
Mid Mid (pH 6-8) 3.43 7.06 -4.92 1 3 0 32 280.456 4 ↓

Analogs

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Popular Name: (4-butylcyclohexyl)-[(2R,6R)-2,6-dimethylpiperazin-1-yl]methanone (4-butylcyclohexyl)-[(2R,6R)-2,6…

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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) 3.43 8.36 -46.71 2 3 1 37 281.464 4 ↓
Mid Mid (pH 6-8) 3.43 7.16 -4.85 1 3 0 32 280.456 4 ↓

Analogs

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Popular Name: (4-tert-butylcyclohexyl)-[(2S,6R)-2,6-dimethylpiperazin-1-yl]methanone (4-tert-butylcyclohexyl)-[(2S,6R…

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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 6.97 -47.61 2 3 1 37 281.464 2 ↓
Mid Mid (pH 6-8) 3.01 5.64 -5.49 1 3 0 32 280.456 2 ↓

Analogs

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Popular Name: (4-tert-butylcyclohexyl)-[(2S,6S)-2,6-dimethylpiperazin-1-yl]methanone (4-tert-butylcyclohexyl)-[(2S,6S…

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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 7.4 -46.71 2 3 1 37 281.464 2 ↓
Mid Mid (pH 6-8) 3.01 6.07 -4.77 1 3 0 32 280.456 2 ↓

Analogs

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Popular Name: (4-tert-butylcyclohexyl)-[(2R,6R)-2,6-dimethylpiperazin-1-yl]methanone (4-tert-butylcyclohexyl)-[(2R,6R…

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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 7.68 -48.58 2 3 1 37 281.464 2 ↓
Mid Mid (pH 6-8) 3.01 6.32 -5.95 1 3 0 32 280.456 2 ↓

Analogs

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Popular Name: cyclohexyl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone cyclohexyl-[4-(2-methylsulfonyle…

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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) 1.24 2.69 -18.83 0 5 0 58 302.44 4 ↓
Lo Low (pH 4.5-6) 1.24 4.9 -60.87 1 5 1 59 303.448 4 ↓

Analogs

44811850
44811850

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Popular Name: N-[(2R)-2-cyanopropyl]-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-ethyl-acetamide N-[(2R)-2-cyanopropyl]-2-[4-(cyc…

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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) 2.10 7.71 -14.12 0 6 0 68 348.491 6 ↓

Analogs

44811850
44811850

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Popular Name: N-[(2S)-2-cyanopropyl]-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-ethyl-acetamide N-[(2S)-2-cyanopropyl]-2-[4-(cyc…

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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) 2.10 7.69 -18.49 0 6 0 68 348.491 6 ↓

Analogs

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Popular Name: (2R)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-pentyl-propanamide (2R)-2-[4-(cyclohexanecarbonyl)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) 3.22 6.32 -10.29 1 5 0 53 337.508 7 ↓

Analogs

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Popular Name: (2S)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-pentyl-propanamide (2S)-2-[4-(cyclohexanecarbonyl)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) 3.22 6.34 -10.46 1 5 0 53 337.508 7 ↓

Analogs

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Popular Name: (2R)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-(isobutylcarbamoyl)propanamide (2R)-2-[4-(cyclohexanecarbonyl)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) 2.05 5.66 -19.26 2 7 0 82 366.506 5 ↓

Analogs

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Popular Name: (2S)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-(isobutylcarbamoyl)propanamide (2S)-2-[4-(cyclohexanecarbonyl)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) 2.05 5.68 -19.49 2 7 0 82 366.506 5 ↓

Analogs

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Popular Name: (2R)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-(isopropylcarbamoyl)propanamide (2R)-2-[4-(cyclohexanecarbonyl)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) 1.60 4.93 -19.7 2 7 0 82 352.479 4 ↓

Analogs

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Popular Name: (2S)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-(isopropylcarbamoyl)propanamide (2S)-2-[4-(cyclohexanecarbonyl)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) 1.60 4.96 -19.96 2 7 0 82 352.479 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[4-[(1R)-1-methylpropyl]piperazine-1-carbonyl]cyclohexanecarboxylic (1S,2R)-2-[4-[(1R)-1-methylpropy…

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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) 2.16 8.61 -73.9 1 5 0 65 296.411 4 ↓
Mid Mid (pH 6-8) 2.16 6.75 -59.19 0 5 -1 64 295.403 4 ↓
Lo Low (pH 4.5-6) 2.16 7.26 -42.5 2 5 1 62 297.419 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[4-[(1S)-1-methylpropyl]piperazine-1-carbonyl]cyclohexanecarboxylic (1S,2R)-2-[4-[(1S)-1-methylpropy…

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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) 2.16 8.62 -72.99 1 5 0 65 296.411 4 ↓
Mid Mid (pH 6-8) 2.16 6.8 -58.87 0 5 -1 64 295.403 4 ↓
Lo Low (pH 4.5-6) 2.16 7.27 -41.88 2 5 1 62 297.419 4 ↓

Analogs

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Popular Name: (1S,2S)-2-[4-[(1R)-1-methylpropyl]piperazine-1-carbonyl]cyclohexanecarboxylic (1S,2S)-2-[4-[(1R)-1-methylpropy…

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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) 2.16 9.51 -67.82 1 5 0 65 296.411 4 ↓
Mid Mid (pH 6-8) 2.16 7.78 -57.46 0 5 -1 64 295.403 4 ↓
Lo Low (pH 4.5-6) 2.16 7.31 -41.39 2 5 1 62 297.419 4 ↓

Analogs

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Popular Name: (1S,2S)-2-[4-[(1S)-1-methylpropyl]piperazine-1-carbonyl]cyclohexanecarboxylic (1S,2S)-2-[4-[(1S)-1-methylpropy…

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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) 2.16 9.53 -67.1 1 5 0 65 296.411 4 ↓
Mid Mid (pH 6-8) 2.16 7.7 -56.7 0 5 -1 64 295.403 4 ↓
Lo Low (pH 4.5-6) 2.16 7.02 -41.45 2 5 1 62 297.419 4 ↓

Analogs

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Popular Name: [1-(aminomethyl)cyclohexyl]-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone [1-(aminomethyl)cyclohexyl]-[4-[…

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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) 1.56 4.02 -48.98 3 4 1 51 282.452 4 ↓
Hi High (pH 8-9.5) 1.56 3.7 -6.36 2 4 0 50 281.444 4 ↓
Mid Mid (pH 6-8) 1.56 5.74 -112.06 4 4 2 52 283.46 4 ↓

Analogs

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Popular Name: [1-(aminomethyl)cyclohexyl]-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone [1-(aminomethyl)cyclohexyl]-[4-[…

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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) 1.56 3.89 -48.71 3 4 1 51 282.452 4 ↓
Hi High (pH 8-9.5) 1.56 3.56 -7.2 2 4 0 50 281.444 4 ↓
Mid Mid (pH 6-8) 1.56 5.74 -106.22 4 4 2 52 283.46 4 ↓

Analogs

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Popular Name: (4-aminocyclohexyl)-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone (4-aminocyclohexyl)-[4-[(1R)-1-m…

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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) 0.94 5.39 -88.37 4 4 2 52 269.433 3 ↓
Mid Mid (pH 6-8) 0.94 3.7 -41.16 3 4 1 51 268.425 3 ↓

Analogs

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Popular Name: (4-aminocyclohexyl)-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone (4-aminocyclohexyl)-[4-[(1S)-1-m…

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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) 0.94 5.58 -96.91 4 4 2 52 269.433 3 ↓
Mid Mid (pH 6-8) 0.94 3.66 -51.33 3 4 1 51 268.425 3 ↓

Analogs

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Popular Name: (1-aminocyclohexyl)-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone (1-aminocyclohexyl)-[4-[(1R)-1-m…

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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) 2.15 3.76 -47.26 3 4 1 51 268.425 3 ↓
Mid Mid (pH 6-8) 2.15 4.19 -6.07 2 4 0 50 267.417 3 ↓
Mid Mid (pH 6-8) 2.15 5.93 -37.59 3 4 1 51 268.425 3 ↓

Analogs

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Popular Name: (1-aminocyclohexyl)-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone (1-aminocyclohexyl)-[4-[(1S)-1-m…

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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) 2.15 3.59 -47.32 3 4 1 51 268.425 3 ↓
Mid Mid (pH 6-8) 2.15 3.32 -5.09 2 4 0 50 267.417 3 ↓
Mid Mid (pH 6-8) 2.15 5.11 -40.35 3 4 1 51 268.425 3 ↓

Analogs

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Popular Name: 1-[4-[(1R)-1-methylpropyl]piperazine-1-carbonyl]cyclohexanecarbonitrile 1-[4-[(1R)-1-methylpropyl]pipera…

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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) 2.54 6.12 -5.86 0 4 0 47 277.412 3 ↓
Mid Mid (pH 6-8) 2.54 7.82 -38.63 1 4 1 49 278.42 3 ↓

Analogs

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Popular Name: 1-[4-[(1S)-1-methylpropyl]piperazine-1-carbonyl]cyclohexanecarbonitrile 1-[4-[(1S)-1-methylpropyl]pipera…

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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) 2.54 5.91 -6.29 0 4 0 47 277.412 3 ↓
Mid Mid (pH 6-8) 2.54 7.83 -39.61 1 4 1 49 278.42 3 ↓

Analogs

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Popular Name: 1-[4-[(1R)-1-methylpropyl]piperazine-1-carbonyl]cyclohexanecarbothioamide 1-[4-[(1R)-1-methylpropyl]pipera…

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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) 1.67 4.87 -4.27 2 4 0 50 311.495 4 ↓
Mid Mid (pH 6-8) 1.67 6.61 -37.66 3 4 1 51 312.503 4 ↓

Analogs

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Popular Name: 1-[4-[(1S)-1-methylpropyl]piperazine-1-carbonyl]cyclohexanecarbothioamide 1-[4-[(1S)-1-methylpropyl]pipera…

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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) 1.67 4.84 -4.45 2 4 0 50 311.495 4 ↓
Mid Mid (pH 6-8) 1.67 6.64 -37.5 3 4 1 51 312.503 4 ↓

Analogs

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Popular Name: 1-(4-isobutylpiperazine-1-carbonyl)cyclohexanecarbothioamide 1-(4-isobutylpiperazine-1-carbon…

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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) 1.58 6.98 -39.78 3 4 1 51 312.503 4 ↓
Mid Mid (pH 6-8) 1.58 5.03 -4.49 2 4 0 50 311.495 4 ↓

Analogs

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Popular Name: [1-(aminomethyl)cyclohexyl]-(4-isobutylpiperazin-1-yl)methanone [1-(aminomethyl)cyclohexyl]-(4-i…

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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) 1.47 6.12 -107.29 4 4 2 52 283.46 4 ↓
Hi High (pH 8-9.5) 1.47 3.81 -7.27 2 4 0 50 281.444 4 ↓
Mid Mid (pH 6-8) 1.47 4.14 -49.05 3 4 1 51 282.452 4 ↓

Analogs

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Popular Name: [(1R,2S)-2-aminocyclohexyl]-(4-methylpiperazin-1-yl)methanone [(1R,2S)-2-aminocyclohexyl]-(4-m…

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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) 0.20 1.51 -40.35 3 4 1 51 226.344 1 ↓
Mid Mid (pH 6-8) 0.20 3.86 -95.02 4 4 2 52 227.352 1 ↓

Analogs

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Popular Name: [(1S,2S)-2-aminocyclohexyl]-(4-methylpiperazin-1-yl)methanone [(1S,2S)-2-aminocyclohexyl]-(4-m…

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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) 0.20 1.59 -39.7 3 4 1 51 226.344 1 ↓
Mid Mid (pH 6-8) 0.20 3.95 -98.12 4 4 2 52 227.352 1 ↓

Parameters Provided:

ring.id = 28418
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 = 28418 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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