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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4aR,5S,8aS)-5-[2-[(4aR,9aR)-9,10-dioxo-1,4,4a,9a-tetrahydroanthracen-2-yl]ethyl]-1,4a-dimethyl- [(1S,4aR,5S,8aS)-5-[2-[(4aR,9aR)…

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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) 6.87 16.92 -10 0 4 0 60 488.668 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,4aR,5S,8aR)-5-[2-[(4aR,9aR)-9,10-dioxo-1,4,4a,9a-tetrahydroanthracen-2-yl]ethyl]-1,4a-dimethyl- [(1S,4aR,5S,8aR)-5-[2-[(4aR,9aR)…

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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) 6.87 16.49 -10.29 0 4 0 60 488.668 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-methoxy-3,3-dimethyl-4-oxaspiro[4.5]dec-7-ene-6,9-dione (5R)-8-methoxy-3,3-dimethyl-4-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) -0.45 4.92 -6.86 0 4 0 53 224.256 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-8-methoxy-3,3-dimethyl-4-oxaspiro[4.5]dec-7-ene-6,9-dione (5S)-8-methoxy-3,3-dimethyl-4-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) -0.45 5.13 -7.65 0 4 0 53 224.256 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BLAHdione BLAHdione

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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) 2.09 8.21 -5.39 0 2 0 34 238.286 0 ↓

Analogs

36533099
36533099
2570575
2570575
4280649
4280649

Draw Identity 99% 90% 80% 70%

Popular Name: tetrachloro-dimethoxy-methyl-BLAHdione tetrachloro-dimethoxy-methyl-BLA…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.57 7.01 -6.17 0 4 0 53 386.058 2 ↓

Analogs

36533097
36533097
2570575
2570575

Draw Identity 99% 90% 80% 70%

Popular Name: tetrachloro-dimethoxy-methyl-BLAHdione tetrachloro-dimethoxy-methyl-BLA…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.57 6.96 -6.41 0 4 0 53 386.058 2 ↓

Analogs

12649487
12649487

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,9aS)-1-[[(2S)-3-chloro-2-hydroxy-propyl]amino]-4a,9a-dihydroanthracene-9,10-dione (4aR,9aS)-1-[[(2S)-3-chloro-2-hy…

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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) 1.81 5.09 -9.05 2 4 0 66 317.772 4 ↓
Mid Mid (pH 6-8) 1.81 5.79 -41.73 3 4 1 71 318.78 4 ↓

Analogs

3946078
3946078

Draw Identity 99% 90% 80% 70%

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

36943
36943
36946
36946

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-2,3-dihydroxy-2,3-diisopropoxy-tetralin-1,4-dione (2R,3S)-2,3-dihydroxy-2,3-diisop…

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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) 1.07 4.38 -12.09 2 6 0 93 308.33 4 ↓
Mid Mid (pH 6-8) 1.07 5.05 -50.03 1 6 -1 96 307.322 4 ↓

Analogs

1714644
1714644

Draw Identity 99% 90% 80% 70%

Popular Name: 1,4-Naphthalenedione, 4a,5,8,8a-tetrahydro-; 1,4-Naphthoquinone, 4a,5,8,8a-tetrahydro-; 4a,5,8,8a-Tetrahydro-1,4-naphthoquinone; LS-95660; NSC 36727 1,4-Naphthalenedione, 4a,5,8,8a-…

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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) 0.70 5 -5.71 0 2 0 34 162.188 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,2'S,4aR,6R,7R,9R,10S,10aR)-6,10-dihydroxy-2,2',4a-trimethyl-1-methylene-5,8-dioxo-spiro[3,4,6,9 [(2R,2'S,4aR,6R,7R,9R,10S,10aR)-…

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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) 1.31 6.41 -11.22 2 6 0 101 388.46 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,2'S,4aR,6R,7R,9R,10S,10aR)-6,10-dihydroxy-2,2',4a-trimethyl-1-methylene-5,8-dioxo-spiro[3,4,6,9 [(2S,2'S,4aR,6R,7R,9R,10S,10aR)-…

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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) 1.31 6.36 -11.12 2 6 0 101 388.46 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,2'S,4aS,6R,7R,9R,10S,10aR)-6,10-dihydroxy-2,2',4a-trimethyl-1-methylene-5,8-dioxo-spiro[3,4,6,9 [(2R,2'S,4aS,6R,7R,9R,10S,10aR)-…

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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) 1.31 6.18 -9.96 2 6 0 101 388.46 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,2'S,4aS,6R,7R,9R,10S,10aR)-6,10-dihydroxy-2,2',4a-trimethyl-1-methylene-5,8-dioxo-spiro[3,4,6,9 [(2S,2'S,4aS,6R,7R,9R,10S,10aR)-…

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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) 1.31 6.28 -11.61 2 6 0 101 388.46 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,2'R,4aS,6S,7S,9S,10R,10aR)-10-acetoxy-6,9-dihydroxy-1,1,2',4a-tetramethyl-5,8-dioxo-spiro[3,4,6 [(2S,2'R,4aS,6S,7S,9S,10R,10aR)-…

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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) 1.20 6.45 -13.77 2 8 0 127 448.512 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,2'S,4aS,6S,7S,9S,10R,10aR)-10-acetoxy-6,9-dihydroxy-1,1,2',4a-tetramethyl-5,8-dioxo-spiro[3,4,6 [(2S,2'S,4aS,6S,7S,9S,10R,10aR)-…

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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) 1.20 6.55 -13.8 2 8 0 127 448.512 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,2'R,4aS,6S,7R,9S,10R,10aR)-10-acetoxy-6,9-dihydroxy-1,1,2',4a-tetramethyl-5,8-dioxo-spiro[3,4,6 [(2S,2'R,4aS,6S,7R,9S,10R,10aR)-…

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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) 1.20 6.49 -13.6 2 8 0 127 448.512 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,2'S,4aS,6S,7R,9S,10R,10aR)-10-acetoxy-6,9-dihydroxy-1,1,2',4a-tetramethyl-5,8-dioxo-spiro[3,4,6 [(2S,2'S,4aS,6S,7R,9S,10R,10aR)-…

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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) 1.20 6.98 -13.85 2 8 0 127 448.512 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,2'R,4aS,6S,7S,9S,10R,10aR)-6,9,10-trihydroxy-1,1,2',4a-tetramethyl-5,8-dioxo-spiro[3,4,6,9,10,1 [(2S,2'R,4aS,6S,7S,9S,10R,10aR)-…

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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) 0.50 2.97 -11.89 3 7 0 121 406.475 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,2'S,4aS,6S,7S,9S,10R,10aR)-6,9,10-trihydroxy-1,1,2',4a-tetramethyl-5,8-dioxo-spiro[3,4,6,9,10,1 [(2S,2'S,4aS,6S,7S,9S,10R,10aR)-…

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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) 0.50 3.07 -12.73 3 7 0 121 406.475 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,2'R,4aS,6S,7R,9S,10R,10aR)-6,9,10-trihydroxy-1,1,2',4a-tetramethyl-5,8-dioxo-spiro[3,4,6,9,10,1 [(2S,2'R,4aS,6S,7R,9S,10R,10aR)-…

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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) 0.50 3.14 -12.43 3 7 0 121 406.475 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,2'S,4aS,6S,7R,9S,10R,10aR)-6,9,10-trihydroxy-1,1,2',4a-tetramethyl-5,8-dioxo-spiro[3,4,6,9,10,1 [(2S,2'S,4aS,6S,7R,9S,10R,10aR)-…

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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) 0.50 3.11 -12.49 3 7 0 121 406.475 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S,2'R,4aS,6S,7S,9S,10R,10aR)-2-acetoxy-6,9,10-trihydroxy-1,2',4a-trimethyl-5,8-dioxo-spiro[3,4 [(1R,2S,2'R,4aS,6S,7S,9S,10R,10a…

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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) 0.03 4.3 -18.43 3 9 0 147 464.511 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S,2'S,4aS,6S,7S,9S,10R,10aR)-2-acetoxy-6,9,10-trihydroxy-1,2',4a-trimethyl-5,8-dioxo-spiro[3,4 [(1R,2S,2'S,4aS,6S,7S,9S,10R,10a…

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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) 0.03 4.36 -18.58 3 9 0 147 464.511 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S,2'R,4aS,6S,7R,9S,10R,10aR)-2-acetoxy-6,9,10-trihydroxy-1,2',4a-trimethyl-5,8-dioxo-spiro[3,4 [(1R,2S,2'R,4aS,6S,7R,9S,10R,10a…

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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) 0.03 4.44 -19.03 3 9 0 147 464.511 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S,2'S,4aS,6S,7R,9S,10R,10aR)-2-acetoxy-6,9,10-trihydroxy-1,2',4a-trimethyl-5,8-dioxo-spiro[3,4 [(1R,2S,2'S,4aS,6S,7R,9S,10R,10a…

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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) 0.03 4.4 -18.76 3 9 0 147 464.511 5 ↓

Analogs

34571574
34571574
3966006
3966006

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aR,7aR)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydroisobenzofuran-1,5'-cyclohex-2-ene]-1',4'-dione (1S,3aR,7aR)-3,3,6-trimethylspir…

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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) 2.23 7.76 -7.06 0 3 0 43 260.333 0 ↓

Analogs

34571574
34571574
3966006
3966006

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydroisobenzofuran-1,5'-cyclohex-2-ene]-1',4'-dione (1S,3aR,7aS)-3,3,6-trimethylspir…

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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) 2.23 7.56 -6.61 0 3 0 43 260.333 0 ↓

Analogs

34571574
34571574
3966006
3966006

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aS,7aR)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydroisobenzofuran-1,5'-cyclohex-2-ene]-1',4'-dione (1S,3aS,7aR)-3,3,6-trimethylspir…

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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) 2.23 7.46 -6.23 0 3 0 43 260.333 0 ↓

Analogs

34571574
34571574
3966006
3966006

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aS,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydroisobenzofuran-1,5'-cyclohex-2-ene]-1',4'-dione (1S,3aS,7aS)-3,3,6-trimethylspir…

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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) 2.23 7.82 -7.27 0 3 0 43 260.333 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,9aS)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione (4aR,9aS)-6-[1-(2-oxochromen-3-y…

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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 12.39 -24.14 0 5 0 77 395.414 2 ↓

Analogs

4268252
4268252
4268253
4268253

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,2'R,4aS,6R,7S,9S,10S,10aS)-9-formyloxy-6,10-dihydroxy-1,2',4a-trimethyl-5,8-dioxo-spiro[3,4,6 2-[(1R,2'R,4aS,6R,7S,9S,10S,10aS…

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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) 0.34 4.09 -55.77 2 8 -1 141 419.45 4 ↓

Analogs

4268252
4268252
4268253
4268253

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Popular Name: 2-[(1R,2'R,4aS,6R,7S,9S,10R,10aS)-9-formyloxy-6,10-dihydroxy-1,2',4a-trimethyl-5,8-dioxo-spiro[3,4,6 2-[(1R,2'R,4aS,6R,7S,9S,10R,10aS…

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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) 0.34 4.39 -57.34 2 8 -1 141 419.45 4 ↓

Analogs

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Popular Name: (5aS,11aR)-2,3-dichloro-1,4-dihydroxy-5a,6,11,11a-tetrahydrotetracene-5,12-dione (5aS,11aR)-2,3-dichloro-1,4-dihy…

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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) 4.01 8.39 -40.59 1 4 -1 77 362.188 0 ↓
Hi High (pH 8-9.5) 4.01 9.38 -110.69 0 4 -2 80 361.18 0 ↓
Hi High (pH 8-9.5) 4.01 9.63 -107.98 0 4 -2 80 361.18 0 ↓

Analogs

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Popular Name: (1aR,7aS)-1a,7a-dimethylnaphtho[2,3-b]oxirene-2,7-dione (1aR,7aS)-1a,7a-dimethylnaphtho[…

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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) 1.51 4.17 -7.1 0 3 0 47 202.209 0 ↓

Analogs

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Popular Name: [trimethyl-(2-methylprop-1-enyl)-dioxo-BLAHyl] [trimethyl-(2-methylprop-1-enyl)…

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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) 4.83 11.85 -7.83 0 4 0 60 358.478 3 ↓

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) 5.19 12.51 -18.66 1 7 0 107 531.63 8 ↓

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) 5.19 13.92 -16.1 1 7 0 107 531.63 8 ↓

Analogs

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Popular Name: (2R)-3-[[(4aS,6S,6aS,12aR,12bS)-4a,6,8,12a,12b-pentahydroxy-3-methyl-1,7,12-trioxo-5,6-dihydro-4H-be (2R)-3-[[(4aS,6S,6aS,12aR,12bS)-…

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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) -3.62 -0.1 -78.53 6 12 -1 222 534.519 5 ↓

Analogs

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Popular Name: hexahydroxy(dimethyl)BLAHtrione hexahydroxy(dimethyl)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) 2.00 2.78 -18.38 5 10 0 179 544.512 0 ↓
Hi High (pH 8-9.5) 2.58 2.18 -138.66 4 10 -2 187 542.496 0 ↓
Hi High (pH 8-9.5) 2.58 3.22 -203.36 3 10 -3 190 541.488 0 ↓

Analogs

34934980
34934980
34934983
34934983

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Popular Name: (2S,3S)-2-(fluoromethyl)-2-hydroxy-3-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]tetral (2S,3S)-2-(fluoromethyl)-2-hydro…

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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) 8.40 17.83 -5.54 1 3 0 54 500.739 15 ↓

Analogs

34934980
34934980
34934983
34934983

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Popular Name: (2S,3S)-2-(fluoromethyl)-2-hydroxy-3-methyl-3-[(E,7R,11S)-3,7,11,15-tetramethylhexadec-2-enyl]tetral (2S,3S)-2-(fluoromethyl)-2-hydro…

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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) 8.40 17.81 -5.53 1 3 0 54 500.739 15 ↓

Analogs

34934980
34934980
34934983
34934983

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Popular Name: (2S,3S)-2-(fluoromethyl)-2-hydroxy-3-methyl-3-[(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-enyl]tetral (2S,3S)-2-(fluoromethyl)-2-hydro…

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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) 8.40 17.82 -5.6 1 3 0 54 500.739 15 ↓

Analogs

34934980
34934980
34934983
34934983

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Popular Name: (2S,3S)-2-(fluoromethyl)-2-hydroxy-3-methyl-3-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]tetral (2S,3S)-2-(fluoromethyl)-2-hydro…

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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) 8.40 17.82 -5.57 1 3 0 54 500.739 15 ↓

Analogs

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Popular Name: (1aR,7aS)-7a-[(E,1S,7R,11R)-1-hydroxy-3,7,11,15-tetramethyl-hexadec-2-enyl]-1a-methyl-naphtho[2,3-b] (1aR,7aS)-7a-[(E,1S,7R,11R)-1-hy…

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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) 7.57 14.16 -9.82 1 4 0 67 482.705 14 ↓

Analogs

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Popular Name: (1aR,7aS)-7a-[(E,1S,7R,11S)-1-hydroxy-3,7,11,15-tetramethyl-hexadec-2-enyl]-1a-methyl-naphtho[2,3-b] (1aR,7aS)-7a-[(E,1S,7R,11S)-1-hy…

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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) 7.57 14.14 -9.89 1 4 0 67 482.705 14 ↓

Analogs

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Popular Name: (1aR,7aS)-7a-[(E,1S,7S,11R)-1-hydroxy-3,7,11,15-tetramethyl-hexadec-2-enyl]-1a-methyl-naphtho[2,3-b] (1aR,7aS)-7a-[(E,1S,7S,11R)-1-hy…

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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) 7.57 14.15 -9.99 1 4 0 67 482.705 14 ↓

Analogs

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Popular Name: (1aR,7aS)-7a-[(E,1S,7S,11S)-1-hydroxy-3,7,11,15-tetramethyl-hexadec-2-enyl]-1a-methyl-naphtho[2,3-b] (1aR,7aS)-7a-[(E,1S,7S,11S)-1-hy…

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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) 7.57 14.15 -9.95 1 4 0 67 482.705 14 ↓

Analogs

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Popular Name: (1aR,7aS)-7a-[(E,3S,7R,11R)-3-fluoro-3,7,11,15-tetramethyl-hexadec-1-enyl]-1a-methyl-naphtho[2,3-b]o (1aR,7aS)-7a-[(E,3S,7R,11R)-3-fl…

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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) 8.34 17.37 -9.75 0 3 0 47 484.696 14 ↓

Parameters Provided:

ring.id = 11768
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 = 11768 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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