UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (7-chloro-3-methyl-benzofuran-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (7-chloro-3-methyl-benzofuran-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) 2.21 4.71 -13.82 0 6 0 71 356.831 2 ↓

Analogs

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Popular Name: [3-(methoxymethyl)benzofuran-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone [3-(methoxymethyl)benzofuran-2-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) 1.09 3.26 -15.97 0 7 0 80 352.412 4 ↓

Analogs

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Popular Name: (5-chloro-3-methyl-benzofuran-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (5-chloro-3-methyl-benzofuran-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) 2.24 4.72 -12.92 0 6 0 71 356.831 2 ↓

Analogs

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Popular Name: N-allyl-2-[4-(7-chloro-3-methyl-benzofuran-2-carbonyl)piperazin-1-yl]acetamide N-allyl-2-[4-(7-chloro-3-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) 3.09 5.86 -12.44 1 6 0 66 375.856 5 ↓
Lo Low (pH 4.5-6) 3.09 8.02 -44.04 2 6 1 67 376.864 5 ↓

Analogs

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Popular Name: N-allyl-2-[4-(5-chloro-3-methyl-benzofuran-2-carbonyl)piperazin-1-yl]acetamide N-allyl-2-[4-(5-chloro-3-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) 3.11 5.87 -11.63 1 6 0 66 375.856 5 ↓
Lo Low (pH 4.5-6) 3.11 8.03 -47 2 6 1 67 376.864 5 ↓

Analogs

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Popular Name: (3,5-dimethylbenzofuran-2-yl)-[(2S)-2-isopropyl-4-methyl-piperazin-1-yl]methanone (3,5-dimethylbenzofuran-2-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) 3.74 9.64 -42.19 1 4 1 38 315.437 2 ↓
Mid Mid (pH 6-8) 3.74 7.29 -5.54 0 4 0 37 314.429 2 ↓

Analogs

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Popular Name: benzofuran-2-yl-(4-butylsulfonylpiperazin-1-yl)methanone benzofuran-2-yl-(4-butylsulfonyl…

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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) 2.64 5.96 -14.51 0 6 0 71 350.44 5 ↓

Analogs

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Popular Name: benzofuran-2-yl-(4-ethylsulfonylpiperazin-1-yl)methanone benzofuran-2-yl-(4-ethylsulfonyl…

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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 4.38 -14.75 0 6 0 71 322.386 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) 3.31 7.89 -9.17 0 6 0 63 350.802 3 ↓

Analogs

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Popular Name: (5-methoxy-3-methyl-benzofuran-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (5-methoxy-3-methyl-benzofuran-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) 1.62 3.48 -14.81 0 7 0 80 352.412 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) 2.03 6.92 -10.96 0 6 0 63 330.384 5 ↓
Mid Mid (pH 6-8) 2.03 9.15 -49.14 1 6 1 64 331.392 5 ↓

Analogs

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Popular Name: 1-[4-(5-fluoro-3-methyl-benzofuran-2-carbonyl)piperazin-1-yl]-2-methyl-propan-1-one 1-[4-(5-fluoro-3-methyl-benzofur…

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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) 1.82 7.84 -10.52 0 5 0 54 332.375 2 ↓

Analogs

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Popular Name: (7-fluoro-3-methyl-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone (7-fluoro-3-methyl-benzofuran-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) 2.32 7.79 -40.92 1 4 1 38 277.319 1 ↓
Hi High (pH 8-9.5) 2.32 5.42 -7.95 0 4 0 37 276.311 1 ↓

Analogs

16580461
16580461
16604784
16604784
16605083
16605083
40037241
40037241
6438647
6438647

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Popular Name: 1-[4-(3-methylbenzofuran-2-carbonyl)piperazin-1-yl]ethanone 1-[4-(3-methylbenzofuran-2-carbo…

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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 6.52 -12.72 0 5 0 54 286.331 1 ↓

Analogs

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Popular Name: 2-[4-(benzofuran-2-carbonyl)piperazin-1-yl]-N-(3-methoxypropyl)acetamide 2-[4-(benzofuran-2-carbonyl)pipe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.69 3.79 -13.91 1 7 0 75 359.426 7 ↓
Lo Low (pH 4.5-6) 1.69 5.94 -48.57 2 7 1 76 360.434 7 ↓

Analogs

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Popular Name: N-(3-methoxypropyl)-2-[4-(3-methylbenzofuran-2-carbonyl)piperazin-1-yl]acetamide N-(3-methoxypropyl)-2-[4-(3-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) 2.07 4.62 -13.75 1 7 0 75 373.453 7 ↓
Lo Low (pH 4.5-6) 2.07 6.78 -47.59 2 7 1 76 374.461 7 ↓

Analogs

7966995
7966995

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Popular Name: (5-methoxy-3-methyl-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone (5-methoxy-3-methyl-benzofuran-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) 2.24 7.02 -44.37 1 5 1 47 289.355 2 ↓
Hi High (pH 8-9.5) 2.24 4.64 -7.99 0 5 0 46 288.347 2 ↓

Analogs

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

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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) 1.90 5.44 -49.54 2 4 1 50 259.329 1 ↓
Mid Mid (pH 6-8) 1.90 4.13 -7.68 1 4 0 45 258.321 1 ↓

Analogs

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

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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) 1.90 6 -48.16 2 4 1 50 259.329 1 ↓
Mid Mid (pH 6-8) 1.90 4.67 -7.28 1 4 0 45 258.321 1 ↓

Analogs

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

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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) 1.90 6.14 -47.89 2 4 1 50 259.329 1 ↓
Mid Mid (pH 6-8) 1.90 4.78 -7.26 1 4 0 45 258.321 1 ↓

Analogs

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Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-(5-methylbenzofuran-2-yl)methanone [(2S,6R)-2,6-dimethylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.32 5.98 -56.15 2 4 1 50 273.356 1 ↓
Mid Mid (pH 6-8) 2.32 4.64 -10.24 1 4 0 45 272.348 1 ↓

Analogs

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Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-(5-methylbenzofuran-2-yl)methanone [(2S,6S)-2,6-dimethylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.32 6.68 -48 2 4 1 50 273.356 1 ↓
Mid Mid (pH 6-8) 2.32 5.48 -6.82 1 4 0 45 272.348 1 ↓

Analogs

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Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-(5-methylbenzofuran-2-yl)methanone [(2R,6R)-2,6-dimethylpiperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.32 6.85 -47.84 2 4 1 50 273.356 1 ↓
Mid Mid (pH 6-8) 2.32 5.63 -6.77 1 4 0 45 272.348 1 ↓

Analogs

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Popular Name: (7-bromobenzofuran-2-yl)-[(2S,6R)-2,6-dimethylpiperazin-1-yl]methanone (7-bromobenzofuran-2-yl)-[(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) 2.66 6.04 -49.44 2 4 1 50 338.225 1 ↓
Mid Mid (pH 6-8) 2.66 4.74 -7.83 1 4 0 45 337.217 1 ↓

Analogs

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Popular Name: (7-bromobenzofuran-2-yl)-[(2S,6S)-2,6-dimethylpiperazin-1-yl]methanone (7-bromobenzofuran-2-yl)-[(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) 2.66 6.62 -45.8 2 4 1 50 338.225 1 ↓
Mid Mid (pH 6-8) 2.66 5.29 -6.78 1 4 0 45 337.217 1 ↓

Analogs

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Popular Name: (7-bromobenzofuran-2-yl)-[(2R,6R)-2,6-dimethylpiperazin-1-yl]methanone (7-bromobenzofuran-2-yl)-[(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) 2.66 6.76 -45.99 2 4 1 50 338.225 1 ↓
Mid Mid (pH 6-8) 2.66 5.38 -6.71 1 4 0 45 337.217 1 ↓

Analogs

7966995
7966995

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Popular Name: 1-[4-(5-methoxy-3-methyl-benzofuran-2-carbonyl)piperazin-1-yl]ethanone 1-[4-(5-methoxy-3-methyl-benzofu…

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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 5.8 -13.93 0 6 0 63 316.357 2 ↓

Analogs

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Popular Name: 1-[4-[3-(methoxymethyl)benzofuran-2-carbonyl]piperazin-1-yl]ethanone 1-[4-[3-(methoxymethyl)benzofura…

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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 5.65 -14.6 0 6 0 63 316.357 3 ↓

Analogs

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Popular Name: 1-[4-(5-methoxy-3-methyl-benzofuran-2-carbonyl)piperazin-1-yl]-2-methyl-propan-1-one 1-[4-(5-methoxy-3-methyl-benzofu…

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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 7.05 -11.96 0 6 0 63 344.411 3 ↓

Analogs

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Popular Name: (7-chloro-3-methyl-benzofuran-2-yl)-(4-isobutylpiperazin-1-yl)methanone (7-chloro-3-methyl-benzofuran-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) 3.96 10.34 -38.98 1 4 1 38 335.855 3 ↓
Hi High (pH 8-9.5) 3.96 8.41 -6.58 0 4 0 37 334.847 3 ↓

Analogs

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Popular Name: (4-isobutylpiperazin-1-yl)-(5-methoxy-3-methyl-benzofuran-2-yl)methanone (4-isobutylpiperazin-1-yl)-(5-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) 3.36 9.11 -43.03 1 5 1 47 331.436 4 ↓
Hi High (pH 8-9.5) 3.36 7.17 -7.46 0 5 0 46 330.428 4 ↓

Analogs

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Popular Name: (5-bromo-3-methyl-benzofuran-2-yl)-(4-isobutylpiperazin-1-yl)methanone (5-bromo-3-methyl-benzofuran-2-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) 4.12 10.46 -41.59 1 4 1 38 380.306 3 ↓
Hi High (pH 8-9.5) 4.12 8.52 -5.38 0 4 0 37 379.298 3 ↓

Analogs

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Popular Name: 2-[4-(5-methylbenzofuran-2-carbonyl)piperazin-1-yl]acetamide 2-[4-(5-methylbenzofuran-2-carbo…

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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) 0.99 2.43 -13.39 2 6 0 80 301.346 3 ↓
Lo Low (pH 4.5-6) 0.99 4.6 -46.73 3 6 1 81 302.354 3 ↓

Analogs

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Popular Name: [4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]-(7-methoxy-3-methyl-benzofuran-2-yl)methanone [4-(2-hydroxy-2-methyl-propyl)pi…

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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) 2.39 4.51 -10.19 1 6 0 66 346.427 4 ↓
Mid Mid (pH 6-8) 2.39 6.27 -38.85 2 6 1 67 347.435 4 ↓

Analogs

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Popular Name: benzofuran-2-yl-[4-[(2S)-2-hydroxy-3,3-dimethyl-butyl]piperazin-1-yl]methanone benzofuran-2-yl-[4-[(2S)-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) 2.89 7.01 -44.23 2 5 1 58 331.436 4 ↓
Mid Mid (pH 6-8) 2.89 4.72 -8.35 1 5 0 57 330.428 4 ↓

Analogs

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Popular Name: benzofuran-2-yl-[4-[(2R)-2-hydroxy-3,3-dimethyl-butyl]piperazin-1-yl]methanone benzofuran-2-yl-[4-[(2R)-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) 2.89 7.17 -44.02 2 5 1 58 331.436 4 ↓
Mid Mid (pH 6-8) 2.89 4.78 -8.01 1 5 0 57 330.428 4 ↓

Analogs

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Popular Name: (5-fluoro-3-methyl-benzofuran-2-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone (5-fluoro-3-methyl-benzofuran-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) 1.61 6.65 -45.25 2 5 1 58 335.399 4 ↓
Mid Mid (pH 6-8) 1.61 4.38 -7.78 1 5 0 57 334.391 4 ↓

Analogs

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Popular Name: (5-fluoro-3-methyl-benzofuran-2-yl)-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]methanone (5-fluoro-3-methyl-benzofuran-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) 1.61 6.82 -44.89 2 5 1 58 335.399 4 ↓
Mid Mid (pH 6-8) 1.61 4.56 -7.76 1 5 0 57 334.391 4 ↓

Analogs

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Popular Name: (5-chlorobenzofuran-2-yl)-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]methanone (5-chlorobenzofuran-2-yl)-[4-(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) 2.66 5.13 -6.97 1 5 0 57 336.819 3 ↓
Mid Mid (pH 6-8) 2.66 6.72 -43.64 2 5 1 58 337.827 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-chlorobenzofuran-2-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone (5-chlorobenzofuran-2-yl)-[4-[(2…

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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) 2.72 6.48 -44.5 2 5 1 58 337.827 4 ↓
Mid Mid (pH 6-8) 2.72 4.38 -7.6 1 5 0 57 336.819 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-chlorobenzofuran-2-yl)-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]methanone (5-chlorobenzofuran-2-yl)-[4-[(2…

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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) 2.72 6.61 -44.29 2 5 1 58 337.827 4 ↓
Mid Mid (pH 6-8) 2.72 4.32 -7.34 1 5 0 57 336.819 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-(5-methylbenzofuran-2-yl)methanone [4-[(2S)-2-hydroxybutyl]piperazi…

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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) 2.49 6.63 -43.5 2 5 1 58 317.409 4 ↓
Mid Mid (pH 6-8) 2.49 4.53 -8.52 1 5 0 57 316.401 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-(5-methylbenzofuran-2-yl)methanone [4-[(2R)-2-hydroxybutyl]piperazi…

Find On: PubMed — Wikipedia — Google

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) 2.49 6.77 -43.34 2 5 1 58 317.409 4 ↓
Mid Mid (pH 6-8) 2.49 4.48 -8.34 1 5 0 57 316.401 4 ↓

Parameters Provided:

ring.id = 26802
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 = 26802 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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