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Analogs

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Popular Name: 1-(isoxazol-5-ylmethyl)-3,5-dimethyl-pyrazole-4-carbaldehyde 1-(isoxazol-5-ylmethyl)-3,5-dime…

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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) 0.87 4.14 -12.81 0 5 0 61 205.217 3 ↓

Analogs

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Popular Name: 3,5-dimethyl-1-[(3-methylisoxazol-5-yl)methyl]pyrazole-4-carbaldehyde 3,5-dimethyl-1-[(3-methylisoxazo…

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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 4.72 -19.45 0 5 0 61 219.244 3 ↓

Analogs

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Popular Name: [1-(isoxazol-5-ylmethyl)-3,5-dimethyl-pyrazol-4-yl]methanol [1-(isoxazol-5-ylmethyl)-3,5-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) 0.41 1.57 -11.69 1 5 0 64 207.233 3 ↓

Analogs

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Popular Name: [3,5-dimethyl-1-[(3-methylisoxazol-5-yl)methyl]pyrazol-4-yl]methanol [3,5-dimethyl-1-[(3-methylisoxaz…

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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) 0.64 2.16 -16.29 1 5 0 64 221.26 3 ↓

Analogs

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Popular Name: [1-(isoxazol-5-ylmethyl)-3,5-dimethyl-pyrazol-4-yl]methanamine [1-(isoxazol-5-ylmethyl)-3,5-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) 0.26 2.29 -47.84 3 5 1 72 207.257 3 ↓
Hi High (pH 8-9.5) 0.26 1.89 -9.14 2 5 0 70 206.249 3 ↓

Analogs

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Popular Name: [3,5-dimethyl-1-[(3-methylisoxazol-5-yl)methyl]pyrazol-4-yl]methanamine [3,5-dimethyl-1-[(3-methylisoxaz…

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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) 0.48 2.88 -55.79 3 5 1 72 221.284 3 ↓
Hi High (pH 8-9.5) 0.48 2.47 -14.36 2 5 0 70 220.276 3 ↓

Analogs

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Popular Name: 1-[1-(isoxazol-5-ylmethyl)-3,5-dimethyl-pyrazol-4-yl]-N-methyl-methanamine 1-[1-(isoxazol-5-ylmethyl)-3,5-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) 0.64 4.16 -42.68 2 5 1 60 221.284 4 ↓
Hi High (pH 8-9.5) 0.64 2.71 -8.78 1 5 0 56 220.276 4 ↓

Analogs

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Popular Name: 1-[3,5-dimethyl-1-[(3-methylisoxazol-5-yl)methyl]pyrazol-4-yl]-N-methyl-methanamine 1-[3,5-dimethyl-1-[(3-methylisox…

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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) 0.86 4.75 -50.51 2 5 1 60 235.311 4 ↓
Hi High (pH 8-9.5) 0.86 3.3 -13.79 1 5 0 56 234.303 4 ↓

Analogs

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Popular Name: N-[[1-(isoxazol-5-ylmethyl)-3,5-dimethyl-pyrazol-4-yl]methyl]ethanamine N-[[1-(isoxazol-5-ylmethyl)-3,5-…

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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) 1.01 4.97 -49.45 2 5 1 60 235.311 5 ↓
Hi High (pH 8-9.5) 1.01 3.6 -12.23 1 5 0 56 234.303 5 ↓

Analogs

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Popular Name: N-[[3,5-dimethyl-1-[(3-methylisoxazol-5-yl)methyl]pyrazol-4-yl]methyl]ethanamine N-[[3,5-dimethyl-1-[(3-methyliso…

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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) 1.23 5.56 -49.82 2 5 1 60 249.338 5 ↓
Hi High (pH 8-9.5) 1.23 4.19 -12.44 1 5 0 56 248.33 5 ↓

Analogs

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Popular Name: N-[[1-(isoxazol-5-ylmethyl)-3,5-dimethyl-pyrazol-4-yl]methyl]propan-1-amine N-[[1-(isoxazol-5-ylmethyl)-3,5-…

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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) 1.51 5.72 -50.2 2 5 1 60 249.338 6 ↓
Hi High (pH 8-9.5) 1.51 4.36 -12.06 1 5 0 56 248.33 6 ↓

Analogs

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Popular Name: N-[[3,5-dimethyl-1-[(3-methylisoxazol-5-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine N-[[3,5-dimethyl-1-[(3-methyliso…

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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) 1.74 6.31 -50.58 2 5 1 60 263.365 6 ↓
Hi High (pH 8-9.5) 1.74 4.96 -12.27 1 5 0 56 262.357 6 ↓

Analogs

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Popular Name: N-[[1-(isoxazol-5-ylmethyl)-3,5-dimethyl-pyrazol-4-yl]methyl]propan-2-amine N-[[1-(isoxazol-5-ylmethyl)-3,5-…

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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) 1.31 5.55 -40.36 2 5 1 60 249.338 5 ↓
Hi High (pH 8-9.5) 1.31 4.33 -8.42 1 5 0 56 248.33 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3,5-dimethyl-1-[(3-methylisoxazol-5-yl)methyl]pyrazol-4-yl]methyl]propan-2-amine N-[[3,5-dimethyl-1-[(3-methyliso…

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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) 1.53 6.13 -48.32 2 5 1 60 263.365 5 ↓
Hi High (pH 8-9.5) 1.53 4.93 -13.42 1 5 0 56 262.357 5 ↓

Analogs

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Popular Name: 1-[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]isoxazol-3-yl]-N-methyl-methanamine 1-[5-[(4-bromo-3,5-dimethyl-pyra…

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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) 1.68 4.78 -44.94 2 5 1 60 300.18 4 ↓
Hi High (pH 8-9.5) 1.68 3.33 -8.74 1 5 0 56 299.172 4 ↓

Analogs

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Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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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) 2.06 5.64 -51.41 2 5 1 60 314.207 5 ↓
Hi High (pH 8-9.5) 2.06 4.26 -11.19 1 5 0 56 313.199 5 ↓

Analogs

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Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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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) 2.56 6.4 -52.32 2 5 1 60 328.234 6 ↓

Analogs

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Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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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) 2.36 6.17 -42.58 2 5 1 60 328.234 5 ↓
Hi High (pH 8-9.5) 2.36 4.97 -8.34 1 5 0 56 327.226 5 ↓

Analogs

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Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]isoxazol-3-yl]methyl]-2-methyl-propan-2-amine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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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) 2.87 6.59 -40.31 2 5 1 60 342.261 5 ↓
Hi High (pH 8-9.5) 2.87 5.35 -8.22 1 5 0 56 341.253 5 ↓

Analogs

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Popular Name: N-[[5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]isoxazol-3-yl]methyl]-2-methyl-propan-1-amine N-[[5-[(4-bromo-3,5-dimethyl-pyr…

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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) 2.81 7.09 -44.73 2 5 1 60 342.261 6 ↓

Analogs

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Popular Name: [5-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]isoxazol-3-yl]methanamine [5-[(4-bromo-3,5-dimethyl-pyrazo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.31 2.91 -50.56 3 5 1 72 286.153 3 ↓
Hi High (pH 8-9.5) 1.31 2.51 -8.15 2 5 0 70 285.145 3 ↓

Analogs

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Popular Name: 1-[5-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]isoxazol-3-yl]-N-methyl-methanamine 1-[5-[(4-chloro-3,5-dimethyl-pyr…

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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) 1.55 4.7 -45.02 2 5 1 60 255.729 4 ↓
Hi High (pH 8-9.5) 1.55 3.24 -8.74 1 5 0 56 254.721 4 ↓

Analogs

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Popular Name: N-[[5-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[(4-chloro-3,5-dimethyl-py…

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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) 1.93 5.56 -51.36 2 5 1 60 269.756 5 ↓
Hi High (pH 8-9.5) 1.93 4.18 -11.11 1 5 0 56 268.748 5 ↓

Analogs

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Popular Name: N-[[5-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[(4-chloro-3,5-dimethyl-py…

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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 6.31 -52.27 2 5 1 60 283.783 6 ↓

Analogs

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Popular Name: N-[[5-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[(4-chloro-3,5-dimethyl-py…

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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 6.08 -42.59 2 5 1 60 283.783 5 ↓
Hi High (pH 8-9.5) 2.23 4.88 -8.37 1 5 0 56 282.775 5 ↓

Analogs

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Popular Name: N-[[5-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]isoxazol-3-yl]methyl]-2-methyl-propan-2-amine N-[[5-[(4-chloro-3,5-dimethyl-py…

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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) 2.74 6.51 -40.39 2 5 1 60 297.81 5 ↓
Hi High (pH 8-9.5) 2.74 5.27 -8.28 1 5 0 56 296.802 5 ↓

Analogs

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Popular Name: N-[[5-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]isoxazol-3-yl]methyl]-2-methyl-propan-1-amine N-[[5-[(4-chloro-3,5-dimethyl-py…

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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 -44.82 2 5 1 60 297.81 6 ↓

Analogs

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Popular Name: [5-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]isoxazol-3-yl]methanamine [5-[(4-chloro-3,5-dimethyl-pyraz…

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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) 1.18 2.82 -50.66 3 5 1 72 241.702 3 ↓
Hi High (pH 8-9.5) 1.18 2.42 -8.19 2 5 0 70 240.694 3 ↓

Analogs

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Popular Name: N-[[5-(pyrazol-1-ylmethyl)isoxazol-3-yl]methyl]ethanamine N-[[5-(pyrazol-1-ylmethyl)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) 0.88 4.01 -43.77 2 5 1 60 207.257 5 ↓
Hi High (pH 8-9.5) 0.88 2.63 -9.08 1 5 0 56 206.249 5 ↓

Analogs

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Popular Name: N-[[5-(pyrazol-1-ylmethyl)isoxazol-3-yl]methyl]propan-1-amine N-[[5-(pyrazol-1-ylmethyl)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) 1.38 4.76 -44.62 2 5 1 60 221.284 6 ↓

Analogs

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Popular Name: N-[[5-(pyrazol-1-ylmethyl)isoxazol-3-yl]methyl]propan-2-amine N-[[5-(pyrazol-1-ylmethyl)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) 1.18 4.53 -41.72 2 5 1 60 221.284 5 ↓
Hi High (pH 8-9.5) 1.18 3.32 -8.85 1 5 0 56 220.276 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[5-(pyrazol-1-ylmethyl)isoxazol-3-yl]methyl]propan-2-amine 2-methyl-N-[[5-(pyrazol-1-ylmeth…

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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 4.96 -40.04 2 5 1 60 235.311 5 ↓
Hi High (pH 8-9.5) 1.69 3.73 -8.72 1 5 0 56 234.303 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[5-(pyrazol-1-ylmethyl)isoxazol-3-yl]methyl]propan-1-amine 2-methyl-N-[[5-(pyrazol-1-ylmeth…

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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 5.45 -44.44 2 5 1 60 235.311 6 ↓

Analogs

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Popular Name: N-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[(3,5-dimethylpyrazol-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) 1.32 5.07 -51.42 2 5 1 60 235.311 5 ↓
Hi High (pH 8-9.5) 1.32 3.69 -11.91 1 5 0 56 234.303 5 ↓

Analogs

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Popular Name: N-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[(3,5-dimethylpyrazol-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) 1.82 5.82 -52.26 2 5 1 60 249.338 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[(3,5-dimethylpyrazol-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) 1.62 5.58 -41.28 2 5 1 60 249.338 5 ↓
Hi High (pH 8-9.5) 1.62 4.37 -8.81 1 5 0 56 248.33 5 ↓

Analogs

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Popular Name: N-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]isoxazol-3-yl]methyl]-2-methyl-propan-2-amine N-[[5-[(3,5-dimethylpyrazol-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) 2.13 5.99 -39.59 2 5 1 60 263.365 5 ↓
Hi High (pH 8-9.5) 2.13 4.77 -8.61 1 5 0 56 262.357 5 ↓

Analogs

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Popular Name: N-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]isoxazol-3-yl]methyl]-2-methyl-propan-1-amine N-[[5-[(3,5-dimethylpyrazol-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) 2.07 6.51 -44.16 2 5 1 60 263.365 6 ↓

Analogs

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Popular Name: N-methyl-1-[5-[(4-methylpyrazol-1-yl)methyl]isoxazol-3-yl]methanamine N-methyl-1-[5-[(4-methylpyrazol-…

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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) 0.88 3.83 -44.59 2 5 1 60 207.257 4 ↓
Hi High (pH 8-9.5) 0.88 2.37 -10.06 1 5 0 56 206.249 4 ↓

Analogs

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Popular Name: N-[[5-[(4-methylpyrazol-1-yl)methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[(4-methylpyrazol-1-yl)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) 1.25 4.69 -43.58 2 5 1 60 221.284 5 ↓
Hi High (pH 8-9.5) 1.25 3.31 -8.78 1 5 0 56 220.276 5 ↓

Analogs

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Popular Name: N-[[5-[(4-methylpyrazol-1-yl)methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[(4-methylpyrazol-1-yl)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) 1.76 5.44 -44.42 2 5 1 60 235.311 6 ↓

Analogs

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Popular Name: N-[[5-[(4-methylpyrazol-1-yl)methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[(4-methylpyrazol-1-yl)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) 1.55 5.2 -42.09 2 5 1 60 235.311 5 ↓
Hi High (pH 8-9.5) 1.55 4.01 -9.64 1 5 0 56 234.303 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[5-[(4-methylpyrazol-1-yl)methyl]isoxazol-3-yl]methyl]propan-2-amine 2-methyl-N-[[5-[(4-methylpyrazol…

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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) 2.06 5.63 -39.82 2 5 1 60 249.338 5 ↓
Hi High (pH 8-9.5) 2.06 4.39 -9.59 1 5 0 56 248.33 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[5-[(4-methylpyrazol-1-yl)methyl]isoxazol-3-yl]methyl]propan-1-amine 2-methyl-N-[[5-[(4-methylpyrazol…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 6.13 -44.41 2 5 1 60 249.338 6 ↓

Analogs

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Popular Name: [5-[(4-methylpyrazol-1-yl)methyl]isoxazol-3-yl]methanamine [5-[(4-methylpyrazol-1-yl)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) 0.50 1.95 -50.21 3 5 1 72 193.23 3 ↓
Hi High (pH 8-9.5) 0.50 1.55 -9.51 2 5 0 70 192.222 3 ↓

Analogs

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Popular Name: 1-[5-[(4-chloropyrazol-1-yl)methyl]isoxazol-3-yl]-N-methyl-methanamine 1-[5-[(4-chloropyrazol-1-yl)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) 1.11 3.66 -45.6 2 5 1 60 227.675 4 ↓
Hi High (pH 8-9.5) 1.11 2.21 -8.9 1 5 0 56 226.667 4 ↓

Analogs

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Popular Name: N-[[5-[(4-chloropyrazol-1-yl)methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[(4-chloropyrazol-1-yl)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) 1.49 4.52 -44.65 2 5 1 60 241.702 5 ↓
Hi High (pH 8-9.5) 1.49 3.14 -8.7 1 5 0 56 240.694 5 ↓

Analogs

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Popular Name: N-[[5-[(4-chloropyrazol-1-yl)methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[(4-chloropyrazol-1-yl)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) 1.99 5.27 -45.5 2 5 1 60 255.729 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-chloropyrazol-1-yl)methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[(4-chloropyrazol-1-yl)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) 1.78 5.04 -43.23 2 5 1 60 255.729 5 ↓
Hi High (pH 8-9.5) 1.78 3.84 -8.5 1 5 0 56 254.721 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-chloropyrazol-1-yl)methyl]isoxazol-3-yl]methyl]-2-methyl-propan-2-amine N-[[5-[(4-chloropyrazol-1-yl)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) 2.29 5.47 -40.98 2 5 1 60 269.756 5 ↓
Hi High (pH 8-9.5) 2.29 4.23 -8.35 1 5 0 56 268.748 5 ↓

Parameters Provided:

ring.id = 116658
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 = 116658 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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