UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[2-(2-tert-butyl-5-methyl-phenoxy)ethyl]-4-methyl-piperazine 1-[2-(2-tert-butyl-5-methyl-phen…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.00 9.08 -35.44 1 3 1 17 291.459 5 ↓
Mid Mid (pH 6-8) 4.00 9.05 -35.74 1 3 1 17 291.459 5 ↓
Mid Mid (pH 6-8) 4.00 6.62 -3.28 0 3 0 16 290.451 5 ↓

Analogs

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Popular Name: 1-[2-(4-tert-butyl-2-methyl-phenoxy)ethyl]-4-methyl-piperazine 1-[2-(4-tert-butyl-2-methyl-phen…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.00 8.8 -35.2 1 3 1 17 291.459 5 ↓
Mid Mid (pH 6-8) 4.00 8.73 -34.27 1 3 1 17 291.459 5 ↓
Mid Mid (pH 6-8) 4.00 6.34 -3.88 0 3 0 16 290.451 5 ↓

Analogs

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Popular Name: 1-[2-(4-isopropyl-3-methyl-phenoxy)ethyl]-4-methyl-piperazine 1-[2-(4-isopropyl-3-methyl-pheno…

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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) 3.33 8.29 -35.3 1 3 1 17 277.432 5 ↓
Mid Mid (pH 6-8) 3.33 8.2 -33.76 1 3 1 17 277.432 5 ↓
Mid Mid (pH 6-8) 3.33 5.82 -4.28 0 3 0 16 276.424 5 ↓

Analogs

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Popular Name: 1-[2-(3,4-dichlorophenoxy)ethyl]-4-methyl-piperazine 1-[2-(3,4-dichlorophenoxy)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) 3.20 6.58 -36.69 1 3 1 17 290.214 4 ↓
Mid Mid (pH 6-8) 3.20 6.46 -39.79 1 3 1 17 290.214 4 ↓
Mid Mid (pH 6-8) 3.20 4.2 -4.58 0 3 0 16 289.206 4 ↓

Analogs

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Popular Name: 1-[2-(2-allyl-4-chloro-phenoxy)ethyl]-4-methyl-piperazine 1-[2-(2-allyl-4-chloro-phenoxy)e…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.35 8.34 -36.37 1 3 1 17 295.834 6 ↓
Mid Mid (pH 6-8) 3.35 8.26 -38.37 1 3 1 17 295.834 6 ↓
Mid Mid (pH 6-8) 3.35 5.87 -3.61 0 3 0 16 294.826 6 ↓

Analogs

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Popular Name: 1-[2-(2-allyl-4-methoxy-phenoxy)ethyl]-4-methyl-piperazine 1-[2-(2-allyl-4-methoxy-phenoxy)…

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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) 2.72 7.12 -37.28 1 4 1 26 291.415 7 ↓
Mid Mid (pH 6-8) 2.72 7.04 -38.08 1 4 1 26 291.415 7 ↓
Mid Mid (pH 6-8) 2.72 4.65 -5.27 0 4 0 25 290.407 7 ↓

Analogs

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Popular Name: 1-[2-(2-bromo-6-chloro-4-methyl-phenoxy)ethyl]-4-methyl-piperazine 1-[2-(2-bromo-6-chloro-4-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) 3.71 7.76 -34.23 1 3 1 17 348.692 4 ↓
Mid Mid (pH 6-8) 3.71 7.68 -30.28 1 3 1 17 348.692 4 ↓
Mid Mid (pH 6-8) 3.71 5.29 -3.99 0 3 0 16 347.684 4 ↓

Analogs

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Popular Name: 1-methyl-4-[2-(4-methyl-2-nitro-phenoxy)ethyl]piperazine 1-methyl-4-[2-(4-methyl-2-nitro-…

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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) 2.25 7.73 -40.38 1 6 1 63 280.348 5 ↓
Mid Mid (pH 6-8) 2.25 7.6 -42.2 1 6 1 63 280.348 5 ↓
Mid Mid (pH 6-8) 2.25 5.37 -11.62 0 6 0 62 279.34 5 ↓

Analogs

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Popular Name: 1-[2-(4-bromo-2-methyl-phenoxy)ethyl]-4-methyl-piperazine 1-[2-(4-bromo-2-methyl-phenoxy)e…

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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) 3.10 7.09 -36.39 1 3 1 17 314.247 4 ↓
Mid Mid (pH 6-8) 3.10 7.01 -37.61 1 3 1 17 314.247 4 ↓
Mid Mid (pH 6-8) 3.10 4.62 -3.73 0 3 0 16 313.239 4 ↓

Analogs

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Popular Name: 1-[(2S)-2-(3-chlorophenoxy)propyl]piperazine 1-[(2S)-2-(3-chlorophenoxy)propy…

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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) 2.34 4.41 -39.92 2 3 1 29 255.769 4 ↓
Hi High (pH 8-9.5) 2.34 3.07 -4.23 1 3 0 24 254.761 4 ↓

Analogs

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Popular Name: 1-[(2R)-2-(3-chlorophenoxy)propyl]piperazine 1-[(2R)-2-(3-chlorophenoxy)propy…

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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) 2.34 4.51 -39.07 2 3 1 29 255.769 4 ↓
Hi High (pH 8-9.5) 2.34 3.15 -3.48 1 3 0 24 254.761 4 ↓

Analogs

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Popular Name: (2R)-3-phenoxy-2-piperazin-1-yl-propan-1-ol (2R)-3-phenoxy-2-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) 0.68 1.98 -40.78 3 4 1 49 237.323 5 ↓
Hi High (pH 8-9.5) 0.68 0.64 -5.92 2 4 0 45 236.315 5 ↓

Analogs

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Popular Name: (2S)-3-phenoxy-2-piperazin-1-yl-propan-1-ol (2S)-3-phenoxy-2-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) 0.68 1.98 -40.72 3 4 1 49 237.323 5 ↓
Hi High (pH 8-9.5) 0.68 0.63 -5.98 2 4 0 45 236.315 5 ↓

Analogs

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Popular Name: 1-[2-(4-propylphenoxy)ethyl]piperazine 1-[2-(4-propylphenoxy)ethyl]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) 2.62 5.56 -38.7 2 3 1 29 249.378 6 ↓
Hi High (pH 8-9.5) 2.62 4.21 -3.94 1 3 0 24 248.37 6 ↓

Analogs

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Popular Name: 2-[4-(2-phenoxyethyl)piperazin-1-yl]acetonitrile 2-[4-(2-phenoxyethyl)piperazin-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 3.73 -8.65 0 4 0 40 245.326 5 ↓
Mid Mid (pH 6-8) 1.70 5.99 -44.04 1 4 1 41 246.334 5 ↓

Analogs

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Popular Name: 1-(2-methoxyethyl)-4-[2-(4-methoxyphenoxy)ethyl]piperazine 1-(2-methoxyethyl)-4-[2-(4-metho…

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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) 1.96 4.72 -34.52 1 5 1 35 295.403 8 ↓
Mid Mid (pH 6-8) 1.96 4.64 -37.66 1 5 1 35 295.403 8 ↓
Mid Mid (pH 6-8) 1.96 2.38 -6.32 0 5 0 34 294.395 8 ↓

Analogs

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Popular Name: 1-(2-methoxyethyl)-4-(2-phenoxyethyl)piperazine 1-(2-methoxyethyl)-4-(2-phenoxye…

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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 -32.86 1 4 1 26 265.377 7 ↓
Mid Mid (pH 6-8) 1.90 5.34 -35.37 1 4 1 26 265.377 7 ↓
Mid Mid (pH 6-8) 1.90 3.1 -5.36 0 4 0 25 264.369 7 ↓

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) 2.42 5.27 -7.52 0 5 0 42 326.824 8 ↓
Mid Mid (pH 6-8) 2.42 7.55 -43.84 1 5 1 43 327.832 8 ↓
Mid Mid (pH 6-8) 2.42 7.55 -42.75 1 5 1 43 327.832 8 ↓

Analogs

45642203
45642203

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Popular Name: 4-[2-(2-chlorophenoxy)ethyl]-N-ethyl-piperazine-1-carboxamide 4-[2-(2-chlorophenoxy)ethyl]-N-e…

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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 4.99 -11.86 1 5 0 45 311.813 5 ↓
Lo Low (pH 4.5-6) 3.12 7.19 -46.26 2 5 1 46 312.821 5 ↓

Analogs

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Popular Name: 2-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]-N-isopropyl-2-oxo-acetamide 2-[4-[2-(3-chlorophenoxy)ethyl]p…

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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 4.31 -7.85 1 6 0 62 353.85 6 ↓
Lo Low (pH 4.5-6) 1.67 6.51 -43.8 2 6 1 63 354.858 6 ↓

Analogs

45664216
45664216

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Popular Name: 2-[4-[2-[3-(aminomethyl)phenoxy]ethyl]piperazin-1-yl]ethanol 2-[4-[2-[3-(aminomethyl)phenoxy]…

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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) 0.44 0.99 -92.74 5 5 2 65 281.4 7 ↓
Hi High (pH 8-9.5) 0.44 -1.66 -6.51 3 5 0 62 279.384 7 ↓
Mid Mid (pH 6-8) 0.44 -1.26 -46.68 4 5 1 64 280.392 7 ↓

Analogs

45664223
45664223

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Popular Name: 2-[4-[2-[4-(aminomethyl)phenoxy]ethyl]piperazin-1-yl]ethanol 2-[4-[2-[4-(aminomethyl)phenoxy]…

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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) 0.47 0.99 -89.3 5 5 2 65 281.4 7 ↓
Mid Mid (pH 6-8) 0.47 -1.26 -48.76 4 5 1 64 280.392 7 ↓
Mid Mid (pH 6-8) 0.47 1.08 -84.01 5 5 2 65 281.4 7 ↓

Analogs

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Popular Name: 2-(4-{2-[4-(2-aminoethyl)phenoxy]ethyl}piperazin-1-yl)ethan-1-ol 2-(4-{2-[4-(2-aminoethyl)phenoxy…

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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) 0.27 1.77 -88.18 5 5 2 65 295.427 8 ↓
Mid Mid (pH 6-8) 0.27 -0.47 -49.58 4 5 1 64 294.419 8 ↓
Mid Mid (pH 6-8) 0.27 1.86 -84.11 5 5 2 65 295.427 8 ↓

Analogs

45664171
45664171

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Popular Name: 2-[4-[2-[2-(aminomethyl)phenoxy]ethyl]piperazin-1-yl]ethanol 2-[4-[2-[2-(aminomethyl)phenoxy]…

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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) 0.42 1.03 -104.26 5 5 2 65 281.4 7 ↓
Hi High (pH 8-9.5) 0.42 -1.63 -6.59 3 5 0 62 279.384 7 ↓
Mid Mid (pH 6-8) 0.42 -1.21 -42.19 4 5 1 64 280.392 7 ↓

Analogs

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Popular Name: (3S,5R)-1-[2-(4-methoxyphenoxy)ethyl]-3,5-dimethyl-piperazine (3S,5R)-1-[2-(4-methoxyphenoxy)e…

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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 3.99 -36.25 2 4 1 38 265.377 5 ↓
Hi High (pH 8-9.5) 2.39 2.81 -5.05 1 4 0 34 264.369 5 ↓

Analogs

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Popular Name: (3S,5S)-1-[2-(4-methoxyphenoxy)ethyl]-3,5-dimethyl-piperazine (3S,5S)-1-[2-(4-methoxyphenoxy)e…

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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 4.23 -37.57 2 4 1 38 265.377 5 ↓
Hi High (pH 8-9.5) 2.39 3.05 -4.59 1 4 0 34 264.369 5 ↓

Analogs

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Popular Name: (3R,5R)-1-[2-(4-methoxyphenoxy)ethyl]-3,5-dimethyl-piperazine (3R,5R)-1-[2-(4-methoxyphenoxy)e…

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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 4.24 -37.52 2 4 1 38 265.377 5 ↓
Hi High (pH 8-9.5) 2.39 3.04 -4.63 1 4 0 34 264.369 5 ↓

Analogs

8657373
8657373

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Popular Name: (2R)-3-(2-ethylphenoxy)-2-piperazin-1-yl-propan-1-ol (2R)-3-(2-ethylphenoxy)-2-pipera…

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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) 1.54 3.49 -40.15 3 4 1 49 265.377 6 ↓
Hi High (pH 8-9.5) 1.54 2.14 -5 2 4 0 45 264.369 6 ↓

Analogs

8657373
8657373

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Popular Name: (2S)-3-(2-ethylphenoxy)-2-piperazin-1-yl-propan-1-ol (2S)-3-(2-ethylphenoxy)-2-pipera…

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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) 1.54 3.45 -40.34 3 4 1 49 265.377 6 ↓
Hi High (pH 8-9.5) 1.54 2.1 -5.23 2 4 0 45 264.369 6 ↓

Analogs

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Popular Name: (2R)-3-(3-ethylphenoxy)-2-piperazin-1-yl-propan-1-ol (2R)-3-(3-ethylphenoxy)-2-pipera…

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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 3.43 -40.67 3 4 1 49 265.377 6 ↓
Hi High (pH 8-9.5) 1.57 2.08 -5.93 2 4 0 45 264.369 6 ↓

Analogs

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Popular Name: (2S)-3-(3-ethylphenoxy)-2-piperazin-1-yl-propan-1-ol (2S)-3-(3-ethylphenoxy)-2-pipera…

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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 3.42 -40.56 3 4 1 49 265.377 6 ↓
Hi High (pH 8-9.5) 1.57 2.09 -5.97 2 4 0 45 264.369 6 ↓

Analogs

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Popular Name: (2R)-3-(4-ethylphenoxy)-2-piperazin-1-yl-propan-1-ol (2R)-3-(4-ethylphenoxy)-2-pipera…

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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) 1.59 3.43 -40.6 3 4 1 49 265.377 6 ↓
Hi High (pH 8-9.5) 1.59 2.08 -5.73 2 4 0 45 264.369 6 ↓

Analogs

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Popular Name: (2S)-3-(4-ethylphenoxy)-2-piperazin-1-yl-propan-1-ol (2S)-3-(4-ethylphenoxy)-2-pipera…

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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) 1.59 3.42 -40.54 3 4 1 49 265.377 6 ↓
Hi High (pH 8-9.5) 1.59 2.09 -5.74 2 4 0 45 264.369 6 ↓

Analogs

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Popular Name: (2R)-3-(2-methoxyphenoxy)-2-piperazin-1-yl-propan-1-ol (2R)-3-(2-methoxyphenoxy)-2-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) 0.29 1.68 -42.17 3 5 1 59 267.349 6 ↓
Hi High (pH 8-9.5) 0.29 0.33 -8.4 2 5 0 54 266.341 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(2-methoxyphenoxy)-2-piperazin-1-yl-propan-1-ol (2S)-3-(2-methoxyphenoxy)-2-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) 0.29 1.68 -42.13 3 5 1 59 267.349 6 ↓
Hi High (pH 8-9.5) 0.29 0.34 -8.49 2 5 0 54 266.341 6 ↓

Analogs

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Popular Name: (2R)-3-(3-methoxyphenoxy)-2-piperazin-1-yl-propan-1-ol (2R)-3-(3-methoxyphenoxy)-2-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) 0.71 1.28 -42.63 3 5 1 59 267.349 6 ↓
Hi High (pH 8-9.5) 0.71 -0.06 -8.12 2 5 0 54 266.341 6 ↓

Analogs

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Popular Name: (2S)-3-(3-methoxyphenoxy)-2-piperazin-1-yl-propan-1-ol (2S)-3-(3-methoxyphenoxy)-2-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) 0.71 1.28 -42.55 3 5 1 59 267.349 6 ↓
Hi High (pH 8-9.5) 0.71 -0.06 -8.19 2 5 0 54 266.341 6 ↓

Analogs

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Popular Name: (2R)-3-(4-methoxyphenoxy)-2-piperazin-1-yl-propan-1-ol (2R)-3-(4-methoxyphenoxy)-2-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) 0.73 1.28 -42.3 3 5 1 59 267.349 6 ↓
Hi High (pH 8-9.5) 0.73 -0.07 -6.81 2 5 0 54 266.341 6 ↓

Analogs

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Popular Name: (2S)-3-(4-methoxyphenoxy)-2-piperazin-1-yl-propan-1-ol (2S)-3-(4-methoxyphenoxy)-2-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) 0.73 1.26 -42.19 3 5 1 59 267.349 6 ↓
Hi High (pH 8-9.5) 0.73 -0.07 -6.9 2 5 0 54 266.341 6 ↓

Analogs

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Popular Name: 1-[2-(4-chlorophenoxy)ethyl]-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine 1-[2-(4-chlorophenoxy)ethyl]-4-[…

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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) 3.77 8.04 -42.13 1 4 1 26 381.846 10 ↓
Mid Mid (pH 6-8) 3.77 8.05 -41.64 1 4 1 26 381.846 10 ↓
Mid Mid (pH 6-8) 3.77 5.78 -6.79 0 4 0 25 380.838 10 ↓

Analogs

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Popular Name: 1-[2-(4-chlorophenoxy)ethyl]-4-ethylsulfonyl-piperazine 1-[2-(4-chlorophenoxy)ethyl]-4-e…

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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) 2.35 3.7 -10.51 0 5 0 50 332.853 6 ↓
Lo Low (pH 4.5-6) 2.35 5.91 -48.61 1 5 1 51 333.861 6 ↓

Analogs

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Popular Name: 1-[2-(2-chlorophenoxy)ethyl]-4-ethylsulfonyl-piperazine 1-[2-(2-chlorophenoxy)ethyl]-4-e…

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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) 2.30 3.74 -11.38 0 5 0 50 332.853 6 ↓
Lo Low (pH 4.5-6) 2.30 5.95 -45.51 1 5 1 51 333.861 6 ↓

Analogs

37802426
37802426

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Popular Name: 2-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-pentyl-acetamide 2-[4-[2-(2-chlorophenoxy)ethyl]p…

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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) 4.10 5.51 -10.25 1 5 0 45 367.921 10 ↓
Mid Mid (pH 6-8) 4.10 7.79 -39.08 2 5 1 46 368.929 10 ↓

Analogs

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Popular Name: (2R)-1-tert-butoxy-3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]propan-2-ol (2R)-1-tert-butoxy-3-[4-[2-(2-ch…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.07 3.49 -8.03 1 5 0 45 370.921 9 ↓
Mid Mid (pH 6-8) 3.07 5.71 -38.46 2 5 1 46 371.929 9 ↓
Mid Mid (pH 6-8) 3.07 5.78 -38.13 2 5 1 46 371.929 9 ↓

Analogs

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Popular Name: (2S)-1-tert-butoxy-3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]propan-2-ol (2S)-1-tert-butoxy-3-[4-[2-(2-ch…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.07 3.5 -8.26 1 5 0 45 370.921 9 ↓
Mid Mid (pH 6-8) 3.07 5.75 -38.53 2 5 1 46 371.929 9 ↓
Mid Mid (pH 6-8) 3.07 5.74 -38.23 2 5 1 46 371.929 9 ↓

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) 2.75 6.23 -9.03 0 5 0 42 340.851 9 ↓
Mid Mid (pH 6-8) 2.75 8.51 -41.59 1 5 1 43 341.859 9 ↓
Mid Mid (pH 6-8) 2.75 8.51 -42.01 1 5 1 43 341.859 9 ↓

Analogs

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Popular Name: 5-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylpentanenitrile 5-[4-[2-(2-chlorophenoxy)ethyl]p…

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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 5.83 -17.16 0 6 0 74 385.917 9 ↓
Lo Low (pH 4.5-6) 2.15 8.05 -52.42 1 6 1 75 386.925 9 ↓

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) 2.63 5.06 -11.42 0 5 0 42 328.359 8 ↓
Mid Mid (pH 6-8) 2.63 7.31 -42.65 1 5 1 43 329.367 8 ↓

Analogs

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Popular Name: 1-(2,2-difluoroethyl)-4-[2-(2-methoxyphenoxy)ethyl]piperazine 1-(2,2-difluoroethyl)-4-[2-(2-me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.10 4.32 -9.31 0 4 0 25 300.349 7 ↓
Mid Mid (pH 6-8) 2.10 6.54 -36.42 1 4 1 26 301.357 7 ↓

Analogs

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Popular Name: 3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethoxy]benzonitrile 3-[2-[4-(2,2-difluoroethyl)piper…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.22 4.81 -9.55 0 4 0 40 295.333 6 ↓
Mid Mid (pH 6-8) 2.22 7.05 -43.99 1 4 1 41 296.341 6 ↓

Parameters Provided:

ring.id = 19970
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 = 19970 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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