UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4-aminopiperazin-1-yl)-(2-furyl)methanone (4-aminopiperazin-1-yl)-(2-furyl…

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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) -0.09 0.9 -8.62 2 5 0 63 195.222 1 ↓
Mid Mid (pH 6-8) -0.09 0.73 -49.67 3 5 1 64 196.23 1 ↓

Analogs

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Popular Name: [4-(2-dimethylaminoethyl)piperazin-1-yl]-(2-furyl)methanone [4-(2-dimethylaminoethyl)piperaz…

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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) 0.55 4.35 -42.78 1 5 1 41 252.338 4 ↓
Hi High (pH 8-9.5) 0.55 1.86 -8.2 0 5 0 40 251.33 4 ↓
Lo Low (pH 4.5-6) 0.55 6.57 -119.34 2 5 2 42 253.346 4 ↓

Analogs

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Popular Name: 2-furyl-(4-isopentylpiperazin-1-yl)methanone 2-furyl-(4-isopentylpiperazin-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) 2.18 7.34 -43.72 1 4 1 38 251.35 4 ↓
Hi High (pH 8-9.5) 2.18 5.1 -7.59 0 4 0 37 250.342 4 ↓

Analogs

37038698
37038698
37038699
37038699
55668687
55668687
31945563
31945563

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

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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 7.03 -40.83 1 4 1 38 251.35 3 ↓
Mid Mid (pH 6-8) 2.23 5.37 -7.36 0 4 0 37 250.342 3 ↓

Analogs

20180774
20180774
115761
115761

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Popular Name: 2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methyl-propanenitrile 2-[4-(furan-2-carbonyl)piperazin…

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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) 1.12 3.52 -13.46 0 5 0 60 247.298 2 ↓
Lo Low (pH 4.5-6) 1.12 5.58 -51.1 1 5 1 62 248.306 2 ↓

Analogs

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Popular Name: (5-bromo-2-furyl)-(4-isopropylsulfonylpiperazin-1-yl)methanone (5-bromo-2-furyl)-(4-isopropylsu…

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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 3.35 -10.95 0 6 0 71 365.249 3 ↓

Analogs

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Popular Name: (5-bromo-2-furyl)-(4-ethylsulfonylpiperazin-1-yl)methanone (5-bromo-2-furyl)-(4-ethylsulfon…

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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) 1.21 2.73 -12.56 0 6 0 71 351.222 3 ↓

Analogs

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Popular Name: 2-furyl-[(3R)-3-methylpiperazin-1-yl]methanone 2-furyl-[(3R)-3-methylpiperazin-…

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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) 0.61 2.95 -45.96 2 4 1 50 195.242 1 ↓
Mid Mid (pH 6-8) 0.61 1.71 -8.23 1 4 0 45 194.234 1 ↓

Analogs

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Popular Name: 2-furyl-[(3S)-3-methylpiperazin-1-yl]methanone 2-furyl-[(3S)-3-methylpiperazin-…

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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) 0.61 3.08 -45.8 2 4 1 50 195.242 1 ↓
Mid Mid (pH 6-8) 0.61 1.82 -8.38 1 4 0 45 194.234 1 ↓

Analogs

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Popular Name: [(2R,5R)-2,5-dimethylpiperazin-1-yl]-(2-furyl)methanone [(2R,5R)-2,5-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) 0.94 3.85 -45.07 2 4 1 50 209.269 1 ↓
Mid Mid (pH 6-8) 0.94 2.58 -8.43 1 4 0 45 208.261 1 ↓

Analogs

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Popular Name: [(2S,5R)-2,5-dimethylpiperazin-1-yl]-(2-furyl)methanone [(2S,5R)-2,5-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) 0.94 3.52 -45.49 2 4 1 50 209.269 1 ↓
Mid Mid (pH 6-8) 0.94 2.28 -7.39 1 4 0 45 208.261 1 ↓

Analogs

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Popular Name: [(2S,5S)-2,5-dimethylpiperazin-1-yl]-(2-furyl)methanone [(2S,5S)-2,5-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) 0.94 3.72 -45.33 2 4 1 50 209.269 1 ↓
Mid Mid (pH 6-8) 0.94 2.57 -8.24 1 4 0 45 208.261 1 ↓

Analogs

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Popular Name: (2,2-dimethylpiperazin-1-yl)-(2-furyl)methanone (2,2-dimethylpiperazin-1-yl)-(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) 0.74 3.55 -48.66 2 4 1 50 209.269 1 ↓
Mid Mid (pH 6-8) 0.74 2.21 -7.73 1 4 0 45 208.261 1 ↓

Analogs

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Popular Name: 4-methyl-1-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]pentan-1-one 4-methyl-1-[4-(5-methylfuran-2-c…

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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) 1.99 7.3 -11.2 0 5 0 54 292.379 4 ↓

Analogs

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Popular Name: N-carbamoyl-3-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]propanamide N-carbamoyl-3-[4-(5-methylfuran-…

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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) -0.60 3.2 -63.31 4 8 1 110 309.346 4 ↓
Mid Mid (pH 6-8) -0.60 0.99 -23.63 3 8 0 109 308.338 4 ↓

Analogs

6332461
6332461

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Popular Name: 4-(2-furylcarbonyl)-N-isopropyltetrahydro-1(2H)-pyrazinecarbothioamide 4-(2-furylcarbonyl)-N-isopropylt…

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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) 1.39 -1.5 -13.78 1 5 0 48 281.381 4 ↓

Analogs

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

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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) 1.52 3.77 -48.26 2 4 1 50 288.165 1 ↓
Mid Mid (pH 6-8) 1.52 2.39 -6.15 1 4 0 45 287.157 1 ↓

Analogs

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

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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) 1.52 4.32 -45.74 2 4 1 50 288.165 1 ↓
Mid Mid (pH 6-8) 1.52 3 -4.78 1 4 0 45 287.157 1 ↓

Analogs

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

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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) 1.52 4.47 -45.74 2 4 1 50 288.165 1 ↓
Mid Mid (pH 6-8) 1.52 3.11 -4.81 1 4 0 45 287.157 1 ↓

Analogs

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Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-(3-methyl-2-furyl)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) 0.97 4.01 -52.08 2 4 1 50 223.296 1 ↓
Mid Mid (pH 6-8) 0.97 2.77 -8.93 1 4 0 45 222.288 1 ↓

Analogs

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Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-(3-methyl-2-furyl)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) 0.97 4.28 -47.3 2 4 1 50 223.296 1 ↓
Mid Mid (pH 6-8) 0.97 3.08 -7.15 1 4 0 45 222.288 1 ↓

Analogs

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Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-(3-methyl-2-furyl)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) 0.97 4.44 -47.13 2 4 1 50 223.296 1 ↓
Mid Mid (pH 6-8) 0.97 3.25 -7 1 4 0 45 222.288 1 ↓

Analogs

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Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-(2-furyl)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) 0.59 3.02 -48.55 2 4 1 50 209.269 1 ↓
Mid Mid (pH 6-8) 0.59 1.72 -7.42 1 4 0 45 208.261 1 ↓

Analogs

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Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-(2-furyl)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) 0.59 3.6 -48.3 2 4 1 50 209.269 1 ↓
Mid Mid (pH 6-8) 0.59 2.28 -7.6 1 4 0 45 208.261 1 ↓

Analogs

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Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-(2-furyl)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) 0.59 3.74 -47.9 2 4 1 50 209.269 1 ↓
Mid Mid (pH 6-8) 0.59 2.37 -7.61 1 4 0 45 208.261 1 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.39 3.64 -48.27 2 4 1 50 243.714 1 ↓
Mid Mid (pH 6-8) 1.39 2.34 -5.57 1 4 0 45 242.706 1 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.39 4.22 -45.66 2 4 1 50 243.714 1 ↓
Mid Mid (pH 6-8) 1.39 2.89 -4.78 1 4 0 45 242.706 1 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.39 4.36 -45.62 2 4 1 50 243.714 1 ↓
Mid Mid (pH 6-8) 1.39 2.99 -4.74 1 4 0 45 242.706 1 ↓

Analogs

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Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-(5-methyl-2-furyl)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) 0.81 3.76 -53.13 2 4 1 50 223.296 1 ↓
Mid Mid (pH 6-8) 0.81 2.39 -9.67 1 4 0 45 222.288 1 ↓

Analogs

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Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-(5-methyl-2-furyl)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) 0.81 4.44 -47.74 2 4 1 50 223.296 1 ↓
Mid Mid (pH 6-8) 0.81 3.24 -7.14 1 4 0 45 222.288 1 ↓

Analogs

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Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-(5-methyl-2-furyl)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) 0.81 4.58 -47.54 2 4 1 50 223.296 1 ↓
Mid Mid (pH 6-8) 0.81 3.38 -7.04 1 4 0 45 222.288 1 ↓

Analogs

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Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-(5-nitro-2-furyl)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) 0.67 3.66 -53.08 2 7 1 96 254.266 2 ↓
Mid Mid (pH 6-8) 0.67 2.34 -7.96 1 7 0 91 253.258 2 ↓

Analogs

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Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-(5-nitro-2-furyl)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) 0.67 4.26 -47.88 2 7 1 96 254.266 2 ↓
Mid Mid (pH 6-8) 0.67 2.95 -5.95 1 7 0 91 253.258 2 ↓

Analogs

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Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-(5-nitro-2-furyl)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) 0.67 4.42 -48.18 2 7 1 96 254.266 2 ↓
Mid Mid (pH 6-8) 0.67 3.05 -5.89 1 7 0 91 253.258 2 ↓

Analogs

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Popular Name: [4-(2-chloroallyl)piperazin-1-yl]-(5-methyl-2-furyl)methanone [4-(2-chloroallyl)piperazin-1-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.73 5.05 -7.84 0 4 0 37 268.744 3 ↓

Analogs

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Popular Name: (5-bromo-2-furyl)-[4-[(1R)-1-methylpropyl]piperazin-1-yl]methanone (5-bromo-2-furyl)-[4-[(1R)-1-met…

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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) 2.67 6.99 -37.29 1 4 1 38 316.219 3 ↓
Hi High (pH 8-9.5) 2.67 5.27 -4.46 0 4 0 37 315.211 3 ↓

Analogs

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Popular Name: (5-bromo-2-furyl)-[4-[(1S)-1-methylpropyl]piperazin-1-yl]methanone (5-bromo-2-furyl)-[4-[(1S)-1-met…

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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) 2.67 7.12 -37.21 1 4 1 38 316.219 3 ↓
Hi High (pH 8-9.5) 2.67 5.17 -4.38 0 4 0 37 315.211 3 ↓

Analogs

11628012
11628012
11628013
11628013
11628014
11628014

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Popular Name: [5-(diethylaminomethyl)-2-furyl]-(4-methylpiperazin-1-yl)methanone [5-(diethylaminomethyl)-2-furyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.32 8.05 -96.82 2 5 2 42 281.4 5 ↓
Hi High (pH 8-9.5) 1.32 5.73 -43.39 1 5 1 41 280.392 5 ↓

Analogs

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Popular Name: (2S)-2-(2-ethoxyethoxy)-1-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]propan-1-one (2S)-2-(2-ethoxyethoxy)-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) 0.59 6.15 -17.66 0 7 0 72 338.404 7 ↓

Analogs

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Popular Name: (2R)-2-(2-ethoxyethoxy)-1-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]propan-1-one (2R)-2-(2-ethoxyethoxy)-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) 0.59 6.14 -18.71 0 7 0 72 338.404 7 ↓

Analogs

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Popular Name: (2S)-2-ethoxy-1-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]propan-1-one (2S)-2-ethoxy-1-[4-(5-methylfura…

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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) 0.79 5.92 -15.65 0 6 0 63 294.351 4 ↓

Analogs

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Popular Name: (2R)-2-ethoxy-1-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]propan-1-one (2R)-2-ethoxy-1-[4-(5-methylfura…

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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) 0.79 5.92 -15.79 0 6 0 63 294.351 4 ↓

Analogs

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Popular Name: N-[[5-[4-[(2S)-2-hydroxybutyl]piperazine-1-carbonyl]-2-furyl]methyl]acetamide N-[[5-[4-[(2S)-2-hydroxybutyl]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) -0.08 2.88 -48.81 3 7 1 87 324.401 6 ↓
Mid Mid (pH 6-8) -0.08 0.65 -12.25 2 7 0 86 323.393 6 ↓

Analogs

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Popular Name: N-[[5-[4-[(2R)-2-hydroxybutyl]piperazine-1-carbonyl]-2-furyl]methyl]acetamide N-[[5-[4-[(2R)-2-hydroxybutyl]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) -0.08 2.9 -48.39 3 7 1 87 324.401 6 ↓
Mid Mid (pH 6-8) -0.08 0.59 -12.02 2 7 0 86 323.393 6 ↓

Analogs

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Popular Name: (5-chloro-2-furyl)-[4-[(2S)-2-hydroxy-3,3-dimethyl-butyl]piperazin-1-yl]methanone (5-chloro-2-furyl)-[4-[(2S)-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) 2.38 5.23 -42.15 2 5 1 58 315.821 4 ↓
Mid Mid (pH 6-8) 2.38 3.08 -5.75 1 5 0 57 314.813 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-chloro-2-furyl)-[4-[(2R)-2-hydroxy-3,3-dimethyl-butyl]piperazin-1-yl]methanone (5-chloro-2-furyl)-[4-[(2R)-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) 2.38 5.38 -41.94 2 5 1 58 315.821 4 ↓
Mid Mid (pH 6-8) 2.38 3 -5.69 1 5 0 57 314.813 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(2R)-2-hydroxy-3,3-dimethyl-butyl]piperazin-1-yl]-(5-methyl-2-furyl)methanone [4-[(2R)-2-hydroxy-3,3-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.80 5.45 -44.13 2 5 1 58 295.403 4 ↓
Mid Mid (pH 6-8) 1.80 3.22 -8.5 1 5 0 57 294.395 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(2S)-2-hydroxy-3,3-dimethyl-butyl]piperazin-1-yl]-(5-methyl-2-furyl)methanone [4-[(2S)-2-hydroxy-3,3-dimethyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.80 5.58 -43.83 2 5 1 58 295.403 4 ↓
Mid Mid (pH 6-8) 1.80 3.29 -8.57 1 5 0 57 294.395 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-bromo-2-furyl)-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]methanone (5-bromo-2-furyl)-[4-(2-hydroxy-…

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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) 1.64 2.94 -5.93 1 5 0 57 331.21 3 ↓
Mid Mid (pH 6-8) 1.64 4.53 -40.38 2 5 1 58 332.218 3 ↓

Analogs

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Popular Name: N-ethyl-4-(5-ethylfuran-2-carbonyl)piperazine-1-carboxamide N-ethyl-4-(5-ethylfuran-2-carbon…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.90 4.99 -11.43 1 6 0 66 279.34 3 ↓

Parameters Provided:

ring.id = 27354
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 = 27354 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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