UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-[3-(trifluoromethoxy)phenyl]cycloheptanone (2S)-2-[3-(trifluoromethoxy)phen…

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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) 4.41 7.7 -5.5 0 2 0 26 272.266 3 ↓

Analogs

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Popular Name: (2R)-2-[3-(trifluoromethoxy)phenyl]cycloheptanone (2R)-2-[3-(trifluoromethoxy)phen…

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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) 4.41 7.7 -5.49 0 2 0 26 272.266 3 ↓

Analogs

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Popular Name: (2R)-2-(N-ethyl-3-methyl-anilino)cycloheptanone (2R)-2-(N-ethyl-3-methyl-anilino…

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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) 3.92 9.31 -5.7 0 2 0 20 245.366 3 ↓

Analogs

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Popular Name: (2S)-2-(N-ethyl-3-methyl-anilino)cycloheptanone (2S)-2-(N-ethyl-3-methyl-anilino…

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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) 3.92 9.41 -6.84 0 2 0 20 245.366 3 ↓

Analogs

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Popular Name: (2R)-2-[3-methoxypropyl(methyl)amino]cycloheptanone (2R)-2-[3-methoxypropyl(methyl)a…

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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 6.05 -36.6 1 3 1 31 214.329 5 ↓
Hi High (pH 8-9.5) 1.67 3.86 -6.9 0 3 0 30 213.321 5 ↓

Analogs

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Popular Name: (2S)-2-[3-methoxypropyl(methyl)amino]cycloheptanone (2S)-2-[3-methoxypropyl(methyl)a…

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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 6.06 -36.59 1 3 1 31 214.329 5 ↓
Hi High (pH 8-9.5) 1.67 3.86 -6.92 0 3 0 30 213.321 5 ↓

Analogs

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Popular Name: (2S)-2-[[3-methoxypropyl(methyl)amino]methyl]cycloheptanone (2S)-2-[[3-methoxypropyl(methyl)…

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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 6.84 -37.61 1 3 1 31 228.356 6 ↓
Hi High (pH 8-9.5) 2.06 4.74 -6.79 0 3 0 30 227.348 6 ↓

Analogs

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Popular Name: (2R)-2-[[3-methoxypropyl(methyl)amino]methyl]cycloheptanone (2R)-2-[[3-methoxypropyl(methyl)…

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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 6.88 -37.43 1 3 1 31 228.356 6 ↓
Hi High (pH 8-9.5) 2.06 4.76 -6.64 0 3 0 30 227.348 6 ↓

Analogs

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Popular Name: (2R)-2-[[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methyl]cycloheptanone (2R)-2-[[4-(pyrrolidin-1-ylmethy…

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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 11.41 -94.73 2 3 2 26 294.483 4 ↓
Hi High (pH 8-9.5) 3.01 9.47 -36.29 1 3 1 25 293.475 4 ↓

Analogs

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Popular Name: (2S)-2-[[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methyl]cycloheptanone (2S)-2-[[4-(pyrrolidin-1-ylmethy…

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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 11.41 -96.13 2 3 2 26 294.483 4 ↓
Hi High (pH 8-9.5) 3.01 9.47 -37.77 1 3 1 25 293.475 4 ↓

Analogs

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Popular Name: (2S)-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]cycloheptanone (2S)-2-[4-(pyrrolidin-1-ylmethyl…

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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) 2.62 10.55 -95.83 2 3 2 26 280.456 3 ↓
Mid Mid (pH 6-8) 2.62 8.43 -37.03 1 3 1 25 279.448 3 ↓

Analogs

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Popular Name: (2R)-2-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]cycloheptanone (2R)-2-[4-(pyrrolidin-1-ylmethyl…

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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) 2.62 10.55 -94.21 2 3 2 26 280.456 3 ↓
Mid Mid (pH 6-8) 2.62 8.4 -35.71 1 3 1 25 279.448 3 ↓

Analogs

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Popular Name: (2S)-2-[(2,4,6-trimethylphenyl)methyl]cycloheptanone (2S)-2-[(2,4,6-trimethylphenyl)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) 4.78 10.42 -4.64 0 1 0 17 244.378 2 ↓

Analogs

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Popular Name: (2R)-2-[(2,4,6-trimethylphenyl)methyl]cycloheptanone (2R)-2-[(2,4,6-trimethylphenyl)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) 4.78 10.4 -4.7 0 1 0 17 244.378 2 ↓

Analogs

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Popular Name: (2R)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanone (2R)-2-[[(2S)-tetrahydrofuran-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) 2.42 7.7 -6.06 0 2 0 26 196.29 2 ↓

Analogs

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Popular Name: (2S)-2-[[(2S)-tetrahydrofuran-2-yl]methyl]cycloheptanone (2S)-2-[[(2S)-tetrahydrofuran-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) 2.42 6.09 -4.45 0 2 0 26 196.29 2 ↓

Analogs

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Popular Name: (2R)-2-[[(2R)-tetrahydrofuran-2-yl]methyl]cycloheptanone (2R)-2-[[(2R)-tetrahydrofuran-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) 2.42 6.06 -4.29 0 2 0 26 196.29 2 ↓

Analogs

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Popular Name: (2S)-2-[[(2R)-tetrahydrofuran-2-yl]methyl]cycloheptanone (2S)-2-[[(2R)-tetrahydrofuran-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) 2.42 7.66 -6.55 0 2 0 26 196.29 2 ↓

Analogs

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Popular Name: (2S)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)cycloheptanone (2S)-2-(6,8-dihydro-5H-imidazo[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) 1.22 6.66 -33.11 1 4 1 39 248.35 2 ↓
Hi High (pH 8-9.5) 1.22 6.19 -9.36 0 4 0 38 247.342 2 ↓

Analogs

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Popular Name: (2R)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)cycloheptanone (2R)-2-(6,8-dihydro-5H-imidazo[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) 1.22 6.66 -31.14 1 4 1 39 248.35 2 ↓
Hi High (pH 8-9.5) 1.22 6.19 -13.04 0 4 0 38 247.342 2 ↓

Analogs

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Popular Name: (2S)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cycloheptanone (2S)-2-[[methyl-[(1-methylimidaz…

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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) 1.36 6.5 -34.92 1 4 1 39 250.366 4 ↓
Hi High (pH 8-9.5) 1.36 6.17 -11.57 0 4 0 38 249.358 4 ↓
Lo Low (pH 4.5-6) 1.36 8.26 -39.67 1 4 1 39 250.366 4 ↓

Analogs

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Popular Name: (2R)-2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cycloheptanone (2R)-2-[[methyl-[(1-methylimidaz…

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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) 1.36 6.55 -29.37 1 4 1 39 250.366 4 ↓
Hi High (pH 8-9.5) 1.36 6.31 -8.01 0 4 0 38 249.358 4 ↓
Lo Low (pH 4.5-6) 1.36 8.42 -37.4 1 4 1 39 250.366 4 ↓

Analogs

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Popular Name: (2S)-2-[[(3-fluoro-4-methoxy-phenyl)methyl-methyl-amino]methyl]cycloheptanone (2S)-2-[[(3-fluoro-4-methoxy-phe…

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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) 3.35 9.36 -43.86 1 3 1 31 294.39 5 ↓
Mid Mid (pH 6-8) 3.35 7.25 -8.02 0 3 0 30 293.382 5 ↓

Analogs

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Popular Name: (2R)-2-[[(3-fluoro-4-methoxy-phenyl)methyl-methyl-amino]methyl]cycloheptanone (2R)-2-[[(3-fluoro-4-methoxy-phe…

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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) 3.35 9.34 -46.3 1 3 1 31 294.39 5 ↓
Mid Mid (pH 6-8) 3.35 7.19 -10.43 0 3 0 30 293.382 5 ↓

Analogs

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Popular Name: (2S)-2-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]cycloheptanone (2S)-2-[[(2R)-2-ethylpyrrolidin-…

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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 8.33 -30.35 1 2 1 22 224.368 3 ↓

Analogs

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Popular Name: (2S)-2-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]cycloheptanone (2S)-2-[[(2S)-2-ethylpyrrolidin-…

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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 8.96 -32.01 1 2 1 22 224.368 3 ↓

Analogs

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Popular Name: (2S)-2-[[(2R)-2-methylpyrrolidin-1-yl]methyl]cycloheptanone (2S)-2-[[(2R)-2-methylpyrrolidin…

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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 8.17 -35.2 1 2 1 22 210.341 2 ↓
Hi High (pH 8-9.5) 2.53 5.68 -3.81 0 2 0 20 209.333 2 ↓

Analogs

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Popular Name: (2S)-2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]cycloheptanone (2S)-2-[[(2S)-2-methylpyrrolidin…

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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 8.12 -32.14 1 2 1 22 210.341 2 ↓
Hi High (pH 8-9.5) 2.53 6.21 -5.32 0 2 0 20 209.333 2 ↓

Analogs

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Popular Name: (2R)-2-[[4-(hydroxymethyl)-1-piperidyl]methyl]cycloheptanone (2R)-2-[[4-(hydroxymethyl)-1-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) 1.94 5.52 -40.08 2 3 1 42 240.367 3 ↓
Hi High (pH 8-9.5) 1.94 3.49 -6.67 1 3 0 41 239.359 3 ↓

Analogs

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Popular Name: (2S)-2-[[4-(hydroxymethyl)-1-piperidyl]methyl]cycloheptanone (2S)-2-[[4-(hydroxymethyl)-1-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) 1.94 5.51 -40.08 2 3 1 42 240.367 3 ↓
Hi High (pH 8-9.5) 1.94 3.46 -6.69 1 3 0 41 239.359 3 ↓

Analogs

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Popular Name: (2R)-2-[[(3S)-3-(hydroxymethyl)-1-piperidyl]methyl]cycloheptanone (2R)-2-[[(3S)-3-(hydroxymethyl)-…

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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) 1.94 5.58 -37.18 2 3 1 42 240.367 3 ↓
Hi High (pH 8-9.5) 1.94 3.65 -7.43 1 3 0 41 239.359 3 ↓

Analogs

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Popular Name: (2S)-2-[[(3S)-3-(hydroxymethyl)-1-piperidyl]methyl]cycloheptanone (2S)-2-[[(3S)-3-(hydroxymethyl)-…

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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) 1.94 5.48 -40.01 2 3 1 42 240.367 3 ↓
Hi High (pH 8-9.5) 1.94 3.46 -5.99 1 3 0 41 239.359 3 ↓

Analogs

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Popular Name: (2R)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]cycloheptanone (2R)-2-[[4-(2-hydroxyethyl)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) 1.06 3.17 -39.85 2 4 1 45 255.382 4 ↓
Mid Mid (pH 6-8) 1.06 1.14 -7.44 1 4 0 44 254.374 4 ↓
Mid Mid (pH 6-8) 1.06 3.45 -37.71 2 4 1 45 255.382 4 ↓

Analogs

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Popular Name: (2S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]cycloheptanone (2S)-2-[[4-(2-hydroxyethyl)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) 1.06 3.27 -35.45 2 4 1 45 255.382 4 ↓
Mid Mid (pH 6-8) 1.06 1.3 -7.78 1 4 0 44 254.374 4 ↓
Mid Mid (pH 6-8) 1.06 3.6 -35.21 2 4 1 45 255.382 4 ↓

Analogs

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Popular Name: (2S)-2-[[cyclohexyl(ethyl)amino]methyl]cycloheptanone (2S)-2-[[cyclohexyl(ethyl)amino]…

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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) 4.08 9.83 -32.84 1 2 1 22 252.422 4 ↓
Hi High (pH 8-9.5) 4.08 8 -4.61 0 2 0 20 251.414 4 ↓

Analogs

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Popular Name: (2R)-2-[[cyclohexyl(ethyl)amino]methyl]cycloheptanone (2R)-2-[[cyclohexyl(ethyl)amino]…

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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) 4.08 9.58 -33.74 1 2 1 22 252.422 4 ↓
Hi High (pH 8-9.5) 4.08 7.53 -3.02 0 2 0 20 251.414 4 ↓

Analogs

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Popular Name: (2S)-2-(indolin-1-ylmethyl)cycloheptanone (2S)-2-(indolin-1-ylmethyl)cyclo…

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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) 3.49 9.37 -4.89 0 2 0 20 243.35 2 ↓

Analogs

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Popular Name: (2R)-2-(indolin-1-ylmethyl)cycloheptanone (2R)-2-(indolin-1-ylmethyl)cyclo…

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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) 3.49 9.42 -4.93 0 2 0 20 243.35 2 ↓

Analogs

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Popular Name: (2S)-2-[[(3S,5R)-3,5-dimethyl-1-piperidyl]methyl]cycloheptanone (2S)-2-[[(3S,5R)-3,5-dimethyl-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) 3.42 9.43 -33.83 1 2 1 22 238.395 2 ↓

Analogs

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Popular Name: (2S)-2-[[(3S,5S)-3,5-dimethyl-1-piperidyl]methyl]cycloheptanone (2S)-2-[[(3S,5S)-3,5-dimethyl-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) 3.42 9.44 -33.36 1 2 1 22 238.395 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(3R,5R)-3,5-dimethyl-1-piperidyl]methyl]cycloheptanone (2S)-2-[[(3R,5R)-3,5-dimethyl-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) 3.42 9.44 -33.77 1 2 1 22 238.395 2 ↓

Analogs

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Popular Name: (2R)-2-[(4-hydroxy-1-piperidyl)methyl]cycloheptanone (2R)-2-[(4-hydroxy-1-piperidyl)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) 0.83 4.95 -37.47 2 3 1 42 226.34 2 ↓
Hi High (pH 8-9.5) 0.83 3.03 -7.29 1 3 0 41 225.332 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4-hydroxy-1-piperidyl)methyl]cycloheptanone (2S)-2-[(4-hydroxy-1-piperidyl)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) 0.83 4.95 -37.46 2 3 1 42 226.34 2 ↓
Hi High (pH 8-9.5) 0.83 3.03 -7.3 1 3 0 41 225.332 2 ↓

Analogs

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Popular Name: (2S)-2-[(4-ethylpiperazin-1-yl)methyl]cycloheptanone (2S)-2-[(4-ethylpiperazin-1-yl)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) 2.07 6.7 -35.49 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 2.07 4.42 -5.3 0 3 0 24 238.375 3 ↓

Analogs

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Popular Name: (2R)-2-[(4-ethylpiperazin-1-yl)methyl]cycloheptanone (2R)-2-[(4-ethylpiperazin-1-yl)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) 2.07 6.69 -35.5 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 2.07 4.41 -5.3 0 3 0 24 238.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4-methyl-1-piperidyl)methyl]cycloheptanone (2S)-2-[(4-methyl-1-piperidyl)me…

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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) 2.95 8.86 -34.42 1 2 1 22 224.368 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(4-methyl-1-piperidyl)methyl]cycloheptanone (2R)-2-[(4-methyl-1-piperidyl)me…

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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) 2.95 8.88 -34.24 1 2 1 22 224.368 2 ↓

Analogs

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Popular Name: (2R)-2-(pyrrolidin-1-ylmethyl)cycloheptanone (2R)-2-(pyrrolidin-1-ylmethyl)cy…

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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 7.49 -36.73 1 2 1 22 196.314 2 ↓
Hi High (pH 8-9.5) 2.20 4.84 -3.86 0 2 0 20 195.306 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(pyrrolidin-1-ylmethyl)cycloheptanone (2S)-2-(pyrrolidin-1-ylmethyl)cy…

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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 7.6 -32.99 1 2 1 22 196.314 2 ↓
Hi High (pH 8-9.5) 2.20 5.43 -5.56 0 2 0 20 195.306 2 ↓

Analogs

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Popular Name: (2S)-2-(diethylaminomethyl)cycloheptanone (2S)-2-(diethylaminomethyl)cyclo…

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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) 2.55 7.76 -33.19 1 2 1 22 198.33 4 ↓
Hi High (pH 8-9.5) 2.55 5.76 -4.54 0 2 0 20 197.322 4 ↓

Parameters Provided:

ring.id = 8545
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 = 8545 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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