UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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) 2.48 9.26 -49.07 1 5 1 57 289.355 8 ↓
Hi High (pH 8-9.5) 2.48 6.93 -13.04 0 5 0 56 288.347 8 ↓

Analogs

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Popular Name: 5-(2,5-dimethoxyphenyl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]isoxazole-3-carboxamide 5-(2,5-dimethoxyphenyl)-N-[2-oxo…

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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 1.93 -13.57 2 8 0 103 343.339 7 ↓

Analogs

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Popular Name: 3-[[5-(4-methoxyphenyl)isoxazole-3-carbonyl]amino]propanoic 3-[[5-(4-methoxyphenyl)isoxazole…

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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) 1.35 4.19 -46.98 1 7 -1 104 289.267 6 ↓

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) 2.83 5.46 -8.99 0 6 0 71 277.276 6 ↓

Analogs

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Popular Name: 3-[isobutyl-[5-(m-tolyl)isoxazole-3-carbonyl]amino]propanoic 3-[isobutyl-[5-(m-tolyl)isoxazol…

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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) 3.08 10.33 -50.05 0 6 -1 86 329.376 7 ↓

Analogs

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Popular Name: 3-[[5-(2,5-dimethoxyphenyl)isoxazole-3-carbonyl]-(2-methoxyethyl)amino]propanoic 3-[[5-(2,5-dimethoxyphenyl)isoxa…

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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) 1.56 6.94 -56.33 0 9 -1 114 377.373 10 ↓

Analogs

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Popular Name: 3-[[5-(2,4-dimethoxyphenyl)isoxazole-3-carbonyl]-(2-methoxyethyl)amino]propanoic 3-[[5-(2,4-dimethoxyphenyl)isoxa…

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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) 1.56 6.97 -55.64 0 9 -1 114 377.373 10 ↓

Analogs

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Popular Name: (2S)-2-[[5-(2,5-dimethylphenyl)isoxazole-3-carbonyl]amino]-3-methyl-butanoic (2S)-2-[[5-(2,5-dimethylphenyl)i…

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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) 1.50 7.72 -51.77 1 6 -1 95 315.349 5 ↓

Analogs

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Popular Name: (2R)-2-[[5-(2,5-dimethylphenyl)isoxazole-3-carbonyl]amino]-3-methyl-butanoic (2R)-2-[[5-(2,5-dimethylphenyl)i…

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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) 1.50 8 -51.08 1 6 -1 95 315.349 5 ↓

Analogs

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Popular Name: N-[3-(2-methoxyethylamino)-3-oxo-propyl]-5-(4-methoxyphenyl)isoxazole-3-carboxamide N-[3-(2-methoxyethylamino)-3-oxo…

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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) 1.19 1.72 -14.7 2 8 0 103 347.371 9 ↓

Analogs

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Popular Name: N-[3-(isopropylamino)-3-oxo-propyl]-5-(4-methoxyphenyl)isoxazole-3-carboxamide N-[3-(isopropylamino)-3-oxo-prop…

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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) 1.88 3.46 -14.43 2 7 0 93 331.372 7 ↓

Analogs

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Popular Name: N-[2-(2-methoxyethylamino)-2-oxo-ethyl]-5-(4-methoxyphenyl)-N-methyl-isoxazole-3-carboxamide N-[2-(2-methoxyethylamino)-2-oxo…

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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 3.71 -14.69 1 8 0 94 347.371 8 ↓

Analogs

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Popular Name: N-[3-(2-dimethylaminoethylamino)-3-oxo-propyl]-N-(2-methoxyethyl)-5-(2-methoxyphenyl)isoxazole-3-car N-[3-(2-dimethylaminoethylamino)…

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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) 1.42 6.69 -49.55 2 9 1 98 419.502 12 ↓

Analogs

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Popular Name: 1-(5-phenylisoxazol-4-yl)ethanone 1-(5-phenylisoxazol-4-yl)ethanone

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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) 2.17 5.9 -9.83 0 3 0 43 187.198 2 ↓

Analogs

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Popular Name: [5-(p-tolyl)isoxazol-4-yl]methanamine [5-(p-tolyl)isoxazol-4-yl]methan…

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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 3.85 -48.09 3 3 1 54 189.238 2 ↓
Hi High (pH 8-9.5) 1.90 3.45 -7.02 2 3 0 52 188.23 2 ↓

Analogs

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Popular Name: [5-(4-fluorophenyl)isoxazol-4-yl]methanamine [5-(4-fluorophenyl)isoxazol-4-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) 1.62 3.24 -50.98 3 3 1 54 193.201 2 ↓
Hi High (pH 8-9.5) 1.62 2.84 -6.56 2 3 0 52 192.193 2 ↓

Analogs

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Popular Name: 1-[5-(o-tolyl)isoxazol-4-yl]ethanone 1-[5-(o-tolyl)isoxazol-4-yl]etha…

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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 6.47 -9.89 0 3 0 43 201.225 2 ↓

Analogs

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Popular Name: [5-(4-ethylphenyl)isoxazol-4-yl]methanamine [5-(4-ethylphenyl)isoxazol-4-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) 2.37 4.62 -48.19 3 3 1 54 203.265 3 ↓
Hi High (pH 8-9.5) 2.37 4.22 -6.3 2 3 0 52 202.257 3 ↓

Analogs

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Popular Name: [5-(3,4-dimethylphenyl)isoxazol-4-yl]methanamine [5-(3,4-dimethylphenyl)isoxazol-…

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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) 2.28 4.4 -48.14 3 3 1 54 203.265 2 ↓
Hi High (pH 8-9.5) 2.28 4 -6.76 2 3 0 52 202.257 2 ↓

Analogs

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Popular Name: [5-(2,5-dimethylphenyl)isoxazol-4-yl]methanamine [5-(2,5-dimethylphenyl)isoxazol-…

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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) 2.28 4.41 -47.48 3 3 1 54 203.265 2 ↓
Hi High (pH 8-9.5) 2.28 4.02 -6.87 2 3 0 52 202.257 2 ↓

Analogs

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Popular Name: [5-(2,4-dimethylphenyl)isoxazol-4-yl]methanamine [5-(2,4-dimethylphenyl)isoxazol-…

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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) 2.28 4.41 -47.7 3 3 1 54 203.265 2 ↓
Hi High (pH 8-9.5) 2.28 4.45 -6.54 2 3 0 52 202.257 2 ↓

Analogs

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Popular Name: 1-[5-(4-fluorophenyl)isoxazol-4-yl]ethanone 1-[5-(4-fluorophenyl)isoxazol-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) 2.33 5.96 -8.85 0 3 0 43 205.188 2 ↓

Analogs

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Popular Name: [5-(4-chlorophenyl)isoxazol-4-yl]methanamine [5-(4-chlorophenyl)isoxazol-4-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) 2.13 3.69 -50.4 3 3 1 54 209.656 2 ↓
Hi High (pH 8-9.5) 2.13 3.29 -6.24 2 3 0 52 208.648 2 ↓

Analogs

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Popular Name: [5-(2,5-difluorophenyl)isoxazol-4-yl]methanamine [5-(2,5-difluorophenyl)isoxazol-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.71 3.28 -50.92 3 3 1 54 211.191 2 ↓
Hi High (pH 8-9.5) 1.71 2.89 -8.12 2 3 0 52 210.183 2 ↓

Analogs

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Popular Name: [5-(3,4-difluorophenyl)isoxazol-4-yl]methanamine [5-(3,4-difluorophenyl)isoxazol-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.71 3.3 -55.85 3 3 1 54 211.191 2 ↓
Hi High (pH 8-9.5) 1.71 2.9 -8.32 2 3 0 52 210.183 2 ↓

Analogs

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Popular Name: [5-(2,4-difluorophenyl)isoxazol-4-yl]methanamine [5-(2,4-difluorophenyl)isoxazol-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.71 3.28 -54.53 3 3 1 54 211.191 2 ↓
Hi High (pH 8-9.5) 1.71 2.88 -8.98 2 3 0 52 210.183 2 ↓

Analogs

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Popular Name: [5-(4-isopropylphenyl)isoxazol-4-yl]methanamine [5-(4-isopropylphenyl)isoxazol-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) 2.97 5.09 -48.35 3 3 1 54 217.292 3 ↓
Hi High (pH 8-9.5) 2.97 4.69 -6.64 2 3 0 52 216.284 3 ↓

Analogs

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Popular Name: [5-(4-propylphenyl)isoxazol-4-yl]methanamine [5-(4-propylphenyl)isoxazol-4-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) 2.76 5.4 -48.35 3 3 1 54 217.292 4 ↓
Hi High (pH 8-9.5) 2.76 4.99 -6.67 2 3 0 52 216.284 4 ↓

Analogs

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Popular Name: [5-(2,4,6-trimethylphenyl)isoxazol-4-yl]methanamine [5-(2,4,6-trimethylphenyl)isoxaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.65 4.96 -47.32 3 3 1 54 217.292 2 ↓
Hi High (pH 8-9.5) 2.65 4.78 -6.92 2 3 0 52 216.284 2 ↓

Analogs

8700110
8700110

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Popular Name: 5-(3,4-dimethylphenyl)isoxazole-4-carboxylic 5-(3,4-dimethylphenyl)isoxazole-…

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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 -45.4 0 4 -1 66 216.216 2 ↓

Analogs

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Popular Name: 2-(3-methyl-5-phenyl-isoxazol-4-yl)acetic 2-(3-methyl-5-phenyl-isoxazol-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) 1.92 7.01 -47.9 0 4 -1 66 216.216 3 ↓

Analogs

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Popular Name: 5-(2,4-dimethylphenyl)isoxazole-4-carboxylic 5-(2,4-dimethylphenyl)isoxazole-…

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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 7.03 -45.6 0 4 -1 66 216.216 2 ↓

Analogs

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Popular Name: 1-[5-(4-chlorophenyl)isoxazol-4-yl]ethanone 1-[5-(4-chlorophenyl)isoxazol-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) 2.85 6.42 -8.57 0 3 0 43 221.643 2 ↓

Analogs

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Popular Name: [5-(4-tert-butylphenyl)isoxazol-4-yl]methanamine [5-(4-tert-butylphenyl)isoxazol-…

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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) 3.16 5.5 -48.4 3 3 1 54 231.319 3 ↓
Hi High (pH 8-9.5) 3.16 5.09 -6.49 2 3 0 52 230.311 3 ↓

Analogs

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Popular Name: [5-(4-isobutylphenyl)isoxazol-4-yl]methanamine [5-(4-isobutylphenyl)isoxazol-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) 2.75 5.86 -48.71 3 3 1 54 231.319 4 ↓
Hi High (pH 8-9.5) 2.75 5.47 -6.08 2 3 0 52 230.311 4 ↓

Analogs

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Popular Name: 3-(3-methyl-5-phenyl-isoxazol-4-yl)propanoic 3-(3-methyl-5-phenyl-isoxazol-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) 2.43 7.8 -44.74 0 4 -1 66 230.243 4 ↓

Analogs

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Popular Name: 5-(2,4,5-trimethylphenyl)isoxazole-3-carboxylic 5-(2,4,5-trimethylphenyl)isoxazo…

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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 7.61 -47.37 0 4 -1 66 230.243 2 ↓

Analogs

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Popular Name: 2-[5-(4-butylphenyl)isoxazol-4-yl]ethanamine 2-[5-(4-butylphenyl)isoxazol-4-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) 3.12 6.94 -51.18 3 3 1 54 245.346 6 ↓

Analogs

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Popular Name: 2-[5-(4-propoxyphenyl)isoxazol-4-yl]ethanamine 2-[5-(4-propoxyphenyl)isoxazol-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) 2.19 4.97 -52.8 3 4 1 63 247.318 6 ↓

Analogs

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Popular Name: [5-(4-butoxyphenyl)isoxazol-4-yl]methanamine [5-(4-butoxyphenyl)isoxazol-4-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) 2.95 4.98 -50.29 3 4 1 63 247.318 6 ↓
Hi High (pH 8-9.5) 2.95 4.59 -6.91 2 4 0 61 246.31 6 ↓

Analogs

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Popular Name: [5-[4-(2-methoxyethoxy)phenyl]isoxazol-4-yl]methanamine [5-[4-(2-methoxyethoxy)phenyl]is…

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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) 1.40 2.67 -51.72 3 5 1 72 249.29 6 ↓
Hi High (pH 8-9.5) 1.40 2.28 -9.67 2 5 0 71 248.282 6 ↓

Analogs

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Popular Name: [5-(4-bromophenyl)isoxazol-4-yl]methanamine [5-(4-bromophenyl)isoxazol-4-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) 2.26 3.8 -50.49 3 3 1 54 254.107 2 ↓
Hi High (pH 8-9.5) 2.26 3.4 -6.19 2 3 0 52 253.099 2 ↓

Analogs

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Popular Name: 2-[5-(4-isobutoxyphenyl)isoxazol-4-yl]ethanamine 2-[5-(4-isobutoxyphenyl)isoxazol…

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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) 2.43 5.66 -52.68 3 4 1 63 261.345 6 ↓

Analogs

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Popular Name: 5-(4-butoxyphenyl)isoxazole-4-carboxylic 5-(4-butoxyphenyl)isoxazole-4-ca…

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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) 3.34 7.57 -43.45 0 5 -1 75 260.269 6 ↓

Analogs

36162384
36162384
36165034
36165034
36165040
36165040
36174689
36174689

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Popular Name: 5-(4-ISOPROPYLPHENYL)ISOXAZOLE-3-CARBOXYLIC ACID 5-(4-ISOPROPYLPHENYL)ISOXAZOLE-3…

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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) 3.66 2.43 -50.21 0 4 -1 66 230.243 3 ↓

Analogs

36162384
36162384
36165034
36165034
36165040
36165040
36174689
36174689

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Popular Name: 5-(4-tert-butylphenyl)isoxazole-3-carboxylic 5-(4-tert-butylphenyl)isoxazole-…

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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) 3.86 2.78 -50.06 0 4 -1 66 244.27 3 ↓

Analogs

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Popular Name: 5-(2,5-dimethylphenyl)isoxazole-3-carboxylic acid 5-(2,5-dimethylphenyl)isoxazole-…

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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) 2.98 2.17 -51.08 0 4 -1 66 216.216 2 ↓

Analogs

25757344
25757344

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Popular Name: 5-(4-Bromophenyl)isoxazole-3-carboxylic acid 5-(4-Bromophenyl)isoxazole-3-car…

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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) 2.96 0.87 -48.36 0 4 -1 66 267.058 2 ↓

Analogs

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Popular Name: 5-(4-fluoro-3-methyl-phenyl)isoxazole-3-carboxylic 5-(4-fluoro-3-methyl-phenyl)isox…

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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) 2.69 2.65 -48.61 0 4 -1 66 220.179 2 ↓

Analogs

36173331
36173331

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Popular Name: 5-(4-methoxy-3-methyl-phenyl)isoxazole-3-carboxylic 5-(4-methoxy-3-methyl-phenyl)iso…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.59 2.06 -50.89 0 5 -1 75 232.215 3 ↓

Parameters Provided:

ring.id = 10044
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 = 10044 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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