UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3872620
3872620

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Popular Name: [(3S,4aR,5R,6S,6aS,10S,10aR,10bR)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3S,4aR,5R,6S,6aS,10S,10aR,10bR…

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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) 1.71 4.52 -9 3 7 0 113 410.507 3 ↓

Analogs

3946078
3946078

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Popular Name: tetrahydroxy(methyl)BLAHtrione tetrahydroxy(methyl)BLAHtrione

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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) -0.68 -0.56 -19.05 4 8 0 141 374.345 0 ↓
Hi High (pH 8-9.5) -0.68 0.43 -57.05 3 8 -1 144 373.337 0 ↓
Hi High (pH 8-9.5) -0.68 1.24 -122.75 2 8 -2 147 372.329 0 ↓

Analogs

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Popular Name: methyl 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) 2.15 5.37 -6.55 0 5 0 56 363.024 3 ↓

Analogs

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Popular Name: methyl 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) 2.59 5.82 -6.31 0 5 0 56 377.051 3 ↓

Analogs

34591388
34591388

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Popular Name: (1R,5S)-2,2,4,4-tetrachloro-8-oxabicyclo[3.2.1]oct-6-en-3-one (1R,5S)-2,2,4,4-tetrachloro-8-ox…

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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) 2.19 4.53 -4.81 0 2 0 26 261.919 0 ↓

Analogs

34591390
34591390

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Popular Name: (1R,5S)-2,2,4,4-tetrachloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (1R,5S)-2,2,4,4-tetrachloro-1,5-…

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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 5.53 -4.36 0 2 0 26 289.973 0 ↓

Analogs

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Popular Name: 2-[(1S,8bR)-8-chloro-8b-[(2S,3R,5R,6R)-3,5-dihydroxy-5,6-dimethyl-4-oxo-tetrahydropyran-2-yl]oxy-1-h 2-[(1S,8bR)-8-chloro-8b-[(2S,3R,…

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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) 1.04 2.9 -16.83 3 7 0 120 417.845 3 ↓

Analogs

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Popular Name: 2-[(1S,8bR)-8-chloro-8b-[(2S,3R,5R,6S)-3,5-dihydroxy-5,6-dimethyl-4-oxo-tetrahydropyran-2-yl]oxy-1-h 2-[(1S,8bR)-8-chloro-8b-[(2S,3R,…

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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) 1.04 2.63 -17.31 3 7 0 120 417.845 3 ↓

Analogs

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Popular Name: 2-[(1S,8bR)-8-chloro-8b-[(2S,3R,5S,6R)-3,5-dihydroxy-5,6-dimethyl-4-oxo-tetrahydropyran-2-yl]oxy-1-h 2-[(1S,8bR)-8-chloro-8b-[(2S,3R,…

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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) 1.04 2.06 -16.92 3 7 0 120 417.845 3 ↓

Analogs

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Popular Name: 2-[(1S,8bR)-8-chloro-8b-[(2S,3R,5S,6S)-3,5-dihydroxy-5,6-dimethyl-4-oxo-tetrahydropyran-2-yl]oxy-1-h 2-[(1S,8bR)-8-chloro-8b-[(2S,3R,…

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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) 1.04 1.73 -17.4 3 7 0 120 417.845 3 ↓

Analogs

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Popular Name: 2-[(1S,8bR)-5-chloro-8b-[(2S,3R,5R,6R)-3,5-dihydroxy-5,6-dimethyl-4-oxo-tetrahydropyran-2-yl]oxy-1-h 2-[(1S,8bR)-5-chloro-8b-[(2S,3R,…

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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) 1.04 3.1 -15.53 3 7 0 120 417.845 3 ↓

Analogs

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Popular Name: 2-[(1S,8bR)-5-chloro-8b-[(2S,3R,5R,6S)-3,5-dihydroxy-5,6-dimethyl-4-oxo-tetrahydropyran-2-yl]oxy-1-h 2-[(1S,8bR)-5-chloro-8b-[(2S,3R,…

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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) 1.04 2.67 -16.63 3 7 0 120 417.845 3 ↓

Analogs

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Popular Name: 2-[(1S,8bR)-5-chloro-8b-[(2S,3R,5S,6R)-3,5-dihydroxy-5,6-dimethyl-4-oxo-tetrahydropyran-2-yl]oxy-1-h 2-[(1S,8bR)-5-chloro-8b-[(2S,3R,…

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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) 1.04 2.16 -16.19 3 7 0 120 417.845 3 ↓

Analogs

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Popular Name: 2-[(1S,8bR)-5-chloro-8b-[(2S,3R,5S,6S)-3,5-dihydroxy-5,6-dimethyl-4-oxo-tetrahydropyran-2-yl]oxy-1-h 2-[(1S,8bR)-5-chloro-8b-[(2S,3R,…

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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) 1.04 1.74 -16.14 3 7 0 120 417.845 3 ↓

Analogs

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Popular Name: C18029; dTDP-(2,6-dideoxy-alpha-D-erythro-hexopyranos-3-ulos-1-yl) ester; dTDP-3-oxo-2,6-dideoxy-D-glucose C18029; dTDP-(2,6-dideoxy-alpha-…

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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 -1.4 -151.73 3 16 -2 239 528.3 8 ↓
Hi High (pH 8-9.5) -3.85 -2.12 -218.9 2 16 -3 242 527.292 8 ↓

Analogs

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Popular Name: U-63366F U-63366F

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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) -1.16 -3.63 -38.13 6 9 1 134 375.442 5 ↓
Hi High (pH 8-9.5) -1.16 -4.76 -9.47 5 9 0 130 374.434 5 ↓

Analogs

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Popular Name: (1S,2R,4S,5R)-4-isopropyl-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (1S,2R,4S,5R)-4-isopropyl-2-meth…

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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 4.81 -4.18 0 2 0 26 180.247 1 ↓

Analogs

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Popular Name: (1R,2S,4R,5S)-2-isopropyl-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (1R,2S,4R,5S)-2-isopropyl-1,4,5-…

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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) 3.57 5.63 -4.27 0 2 0 26 208.301 1 ↓

Analogs

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Popular Name: (1R,2S,4R,5S)-2-isopropyl-4,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (1R,2S,4R,5S)-2-isopropyl-4,5-di…

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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) 3.12 5.3 -4.29 0 2 0 26 194.274 1 ↓

Analogs

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Popular Name: [(3R,4aR,5S,6S,6aR,10S,10aR,10bS)-5-(2-ethoxyacetyl)oxy-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1- [(3R,4aR,5S,6S,6aR,10S,10aR,10bS…

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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) 2.19 8.38 -14.06 2 11 0 141 595.73 11 ↓
Mid Mid (pH 6-8) 2.19 10.66 -52.83 3 11 1 142 596.738 11 ↓

Analogs

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Popular Name: (3R)-3-phenyltetrahydropyran-4-one (3R)-3-phenyltetrahydropyran-4-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) 1.67 5.08 -6.02 0 2 0 26 176.215 1 ↓

Analogs

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Popular Name: (3S)-3-phenyltetrahydropyran-4-one (3S)-3-phenyltetrahydropyran-4-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) 1.67 5.08 -6.01 0 2 0 26 176.215 1 ↓

Analogs

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Popular Name: 3-Fluorodihydro-2H-pyran-4(3H)-one 3-Fluorodihydro-2H-pyran-4(3H)-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) -0.12 1.64 -5.42 0 2 0 26 118.107 0 ↓

Analogs

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Popular Name: 3-Fluorodihydro-2H-pyran-4(3H)-one 3-Fluorodihydro-2H-pyran-4(3H)-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) -0.12 1.66 -6.8 0 2 0 26 118.107 0 ↓

Analogs

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Popular Name: (2S)-2-(2,4,6-trimethylphenyl)tetrahydropyran-4-one (2S)-2-(2,4,6-trimethylphenyl)te…

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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) 2.65 7.28 -5.78 0 2 0 26 218.296 1 ↓

Analogs

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Popular Name: (2R)-2-(2,4,6-trimethylphenyl)tetrahydropyran-4-one (2R)-2-(2,4,6-trimethylphenyl)te…

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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) 2.65 7.32 -5.79 0 2 0 26 218.296 1 ↓

Analogs

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Popular Name: (2S)-2-(2-fluorophenyl)tetrahydropyran-4-one (2S)-2-(2-fluorophenyl)tetrahydr…

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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) 1.57 5.49 -6.83 0 2 0 26 194.205 1 ↓

Analogs

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Popular Name: (2R)-2-(2-fluorophenyl)tetrahydropyran-4-one (2R)-2-(2-fluorophenyl)tetrahydr…

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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) 1.57 5.49 -6.82 0 2 0 26 194.205 1 ↓

Analogs

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Popular Name: (2R)-2-phenethyltetrahydropyran-4-one (2R)-2-phenethyltetrahydropyran-…

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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) 2.18 6.94 -5.78 0 2 0 26 204.269 3 ↓

Analogs

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Popular Name: (2S)-2-phenethyltetrahydropyran-4-one (2S)-2-phenethyltetrahydropyran-…

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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) 2.18 6.94 -5.78 0 2 0 26 204.269 3 ↓

Analogs

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Popular Name: (2S)-2-(2-ethylphenyl)tetrahydropyran-4-one (2S)-2-(2-ethylphenyl)tetrahydro…

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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) 2.32 6.59 -5.28 0 2 0 26 204.269 2 ↓

Analogs

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Popular Name: (2R)-2-(2-ethylphenyl)tetrahydropyran-4-one (2R)-2-(2-ethylphenyl)tetrahydro…

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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) 2.32 6.57 -5.27 0 2 0 26 204.269 2 ↓

Analogs

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Popular Name: (2S)-2-(2,3-difluorophenyl)tetrahydropyran-4-one (2S)-2-(2,3-difluorophenyl)tetra…

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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) 1.68 5.55 -8.65 0 2 0 26 212.195 1 ↓

Analogs

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Popular Name: (2R)-2-(2,3-difluorophenyl)tetrahydropyran-4-one (2R)-2-(2,3-difluorophenyl)tetra…

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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) 1.68 5.55 -8.65 0 2 0 26 212.195 1 ↓

Analogs

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Popular Name: (2S)-2-(3,4,5-trifluorophenyl)tetrahydropyran-4-one (2S)-2-(3,4,5-trifluorophenyl)te…

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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 5.6 -8.02 0 2 0 26 230.185 1 ↓

Analogs

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Popular Name: (2R)-2-(3,4,5-trifluorophenyl)tetrahydropyran-4-one (2R)-2-(3,4,5-trifluorophenyl)te…

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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 5.58 -8.05 0 2 0 26 230.185 1 ↓

Analogs

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Popular Name: (2R)-2-[(2S)-2-phenylpropyl]tetrahydropyran-4-one (2R)-2-[(2S)-2-phenylpropyl]tetr…

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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) 2.73 7.29 -5.91 0 2 0 26 218.296 3 ↓

Analogs

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Popular Name: (2R)-2-[(2R)-2-phenylpropyl]tetrahydropyran-4-one (2R)-2-[(2R)-2-phenylpropyl]tetr…

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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) 2.73 7.3 -5.74 0 2 0 26 218.296 3 ↓

Analogs

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Popular Name: (2S)-2-[(2S)-2-phenylpropyl]tetrahydropyran-4-one (2S)-2-[(2S)-2-phenylpropyl]tetr…

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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) 2.73 7.3 -5.74 0 2 0 26 218.296 3 ↓

Analogs

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Popular Name: (2S)-2-[(2R)-2-phenylpropyl]tetrahydropyran-4-one (2S)-2-[(2R)-2-phenylpropyl]tetr…

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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) 2.73 7.31 -5.89 0 2 0 26 218.296 3 ↓

Analogs

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Popular Name: (2S)-2-(1-ethylpropyl)tetrahydropyran-4-one (2S)-2-(1-ethylpropyl)tetrahydro…

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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) 1.98 4.85 -4.28 0 2 0 26 170.252 3 ↓

Analogs

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Popular Name: (2R)-2-(1-ethylpropyl)tetrahydropyran-4-one (2R)-2-(1-ethylpropyl)tetrahydro…

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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) 1.98 5.03 -4.28 0 2 0 26 170.252 3 ↓

Analogs

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Popular Name: (2R)-2-benzyltetrahydropyran-4-one (2R)-2-benzyltetrahydropyran-4-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) 1.66 6.15 -5.97 0 2 0 26 190.242 2 ↓

Analogs

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Popular Name: (2S)-2-benzyltetrahydropyran-4-one (2S)-2-benzyltetrahydropyran-4-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) 1.66 6.15 -5.98 0 2 0 26 190.242 2 ↓

Analogs

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Popular Name: (2S)-2-(2-methoxyphenyl)tetrahydropyran-4-one (2S)-2-(2-methoxyphenyl)tetrahyd…

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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) 1.46 4.82 -7.02 0 3 0 36 206.241 2 ↓

Analogs

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Popular Name: (2R)-2-(2-methoxyphenyl)tetrahydropyran-4-one (2R)-2-(2-methoxyphenyl)tetrahyd…

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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) 1.46 4.81 -7.01 0 3 0 36 206.241 2 ↓

Analogs

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Popular Name: (2S)-2-(o-tolyl)tetrahydropyran-4-one (2S)-2-(o-tolyl)tetrahydropyran-…

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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) 1.85 5.98 -5.47 0 2 0 26 190.242 1 ↓

Analogs

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Popular Name: (2R)-2-(o-tolyl)tetrahydropyran-4-one (2R)-2-(o-tolyl)tetrahydropyran-…

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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) 1.85 5.92 -5.46 0 2 0 26 190.242 1 ↓

Analogs

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Popular Name: (2S)-2-(2,5-difluorophenyl)tetrahydropyran-4-one (2S)-2-(2,5-difluorophenyl)tetra…

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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) 1.71 5.55 -6.04 0 2 0 26 212.195 1 ↓

Analogs

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Popular Name: (2R)-2-(2,5-difluorophenyl)tetrahydropyran-4-one (2R)-2-(2,5-difluorophenyl)tetra…

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Activity (Go SEA)

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) 1.71 5.56 -6.04 0 2 0 26 212.195 1 ↓

Parameters Provided:

ring.id = 94281
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 = 94281 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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