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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-amine N-methyl-1-[(3-methyl-1,2-oxazol…

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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 3.76 -41.64 2 4 1 42 210.301 3 ↓
Mid Mid (pH 6-8) 0.86 5.02 -109.31 3 4 2 47 211.309 3 ↓
Mid Mid (pH 6-8) 0.86 2.77 -43.3 2 4 1 46 210.301 3 ↓

Analogs

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Popular Name: (3R,4S)-3-methyl-1-[(3-methylisoxazol-5-yl)methyl]piperidin-4-amine (3R,4S)-3-methyl-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) 0.43 3.86 -36.9 3 4 1 56 210.301 2 ↓
Hi High (pH 8-9.5) 0.43 1.87 -50.03 3 4 1 57 210.301 2 ↓
Mid Mid (pH 6-8) 0.43 4.11 -120.65 4 4 2 58 211.309 2 ↓

Analogs

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Popular Name: (3R,4R)-3-methyl-1-[(3-methylisoxazol-5-yl)methyl]piperidin-4-amine (3R,4R)-3-methyl-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) 0.43 3.63 -41.53 3 4 1 56 210.301 2 ↓
Hi High (pH 8-9.5) 0.43 1.69 -47.5 3 4 1 57 210.301 2 ↓
Mid Mid (pH 6-8) 0.43 3.93 -112.94 4 4 2 58 211.309 2 ↓

Analogs

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Popular Name: (2S,4S)-2-methyl-1-[(3-methylisoxazol-5-yl)methyl]piperidin-4-amine (2S,4S)-2-methyl-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) 0.28 3.55 -37.52 3 4 1 56 210.301 2 ↓
Hi High (pH 8-9.5) 0.28 1.66 -47.23 3 4 1 57 210.301 2 ↓
Mid Mid (pH 6-8) 0.28 3.87 -110.76 4 4 2 58 211.309 2 ↓

Analogs

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Popular Name: (2S,4R)-2-methyl-1-[(3-methylisoxazol-5-yl)methyl]piperidin-4-amine (2S,4R)-2-methyl-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) 0.28 3.69 -37.65 3 4 1 56 210.301 2 ↓
Hi High (pH 8-9.5) 0.28 1.81 -46.68 3 4 1 57 210.301 2 ↓
Mid Mid (pH 6-8) 0.28 4.01 -115.26 4 4 2 58 211.309 2 ↓

Analogs

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Popular Name: 1-[(3-isopropylisoxazol-5-yl)methyl]piperidin-4-amine 1-[(3-isopropylisoxazol-5-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) 1.01 4.35 -41.72 3 4 1 56 224.328 3 ↓

Analogs

36754189
36754189

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Popular Name: 1-[(3-methylisoxazol-5-yl)methyl]piperidin-4-amine 1-[(3-methylisoxazol-5-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) -0.05 3.06 -41.55 3 4 1 56 196.274 2 ↓

Analogs

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Popular Name: 1-[(3-propylisoxazol-5-yl)methyl]piperidin-4-amine 1-[(3-propylisoxazol-5-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) 1.03 4.58 -41.48 3 4 1 56 224.328 4 ↓

Analogs

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Popular Name: 1-[(3-ethylisoxazol-5-yl)methyl]piperidin-4-amine 1-[(3-ethylisoxazol-5-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) 0.53 3.8 -41.57 3 4 1 56 210.301 3 ↓

Analogs

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Popular Name: 2-[1-[(3-isopropylisoxazol-5-yl)methyl]-4-piperidyl]acetic 2-[1-[(3-isopropylisoxazol-5-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) 2.22 2.35 -66.45 1 5 0 71 266.341 5 ↓

Analogs

42163672
42163672
42163673
42163673

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Popular Name: 2-[1-[(3-methylisoxazol-5-yl)methyl]-4-piperidyl]acetic 2-[1-[(3-methylisoxazol-5-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) 1.16 6.81 -66.62 1 5 0 71 238.287 4 ↓

Analogs

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Popular Name: 2-[1-[(3-propylisoxazol-5-yl)methyl]-4-piperidyl]acetic 2-[1-[(3-propylisoxazol-5-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) 2.23 2.2 -66.51 1 5 0 71 266.341 6 ↓

Analogs

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Popular Name: 2-[1-[(3-ethylisoxazol-5-yl)methyl]-4-piperidyl]acetic 2-[1-[(3-ethylisoxazol-5-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) 1.73 2.08 -66.54 1 5 0 71 252.314 5 ↓

Analogs

44514320
44514320
52004592
52004592
12398765
12398765

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Popular Name: 1-(isoxazol-5-ylmethyl)piperidin-4-amine 1-(isoxazol-5-ylmethyl)piperidin…

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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 2.47 -41.29 3 4 1 56 182.247 2 ↓
Lo Low (pH 4.5-6) -0.27 2.8 -112.1 4 4 2 58 183.255 2 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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 4.79 -48.52 3 8 1 98 367.47 8 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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 4.85 -48.42 3 8 1 98 367.47 8 ↓

Analogs

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

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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 6.65 -97.06 3 4 2 47 239.363 5 ↓
Hi High (pH 8-9.5) 2.10 5.2 -42.1 2 4 1 42 238.355 5 ↓

Analogs

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Popular Name: N-[[5-[(4-ethyl-1-piperidyl)methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[(4-ethyl-1-piperidyl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 7.51 -96.95 3 4 2 47 253.39 6 ↓
Hi High (pH 8-9.5) 2.47 6.13 -41.95 2 4 1 42 252.382 6 ↓

Analogs

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Popular Name: N-[[5-[(4-ethyl-1-piperidyl)methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[(4-ethyl-1-piperidyl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.98 8.26 -98.41 3 4 2 47 267.417 7 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.77 8.02 -95.38 3 4 2 47 267.417 6 ↓
Hi High (pH 8-9.5) 2.77 6.84 -41.8 2 4 1 42 266.409 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-ethyl-1-piperidyl)methyl]isoxazol-3-yl]methyl]-2-methyl-propan-2-amine N-[[5-[(4-ethyl-1-piperidyl)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) 3.28 8.45 -94.52 3 4 2 47 281.444 6 ↓
Hi High (pH 8-9.5) 3.28 7.22 -41.69 2 4 1 42 280.436 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(4-ethyl-1-piperidyl)methyl]isoxazol-3-yl]methyl]-2-methyl-propan-1-amine N-[[5-[(4-ethyl-1-piperidyl)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) 3.22 8.96 -99.14 3 4 2 47 281.444 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[(4-ethyl-1-piperidyl)methyl]isoxazol-3-yl]methanamine [5-[(4-ethyl-1-piperidyl)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) 1.72 4.78 -102 4 4 2 58 225.336 4 ↓
Hi High (pH 8-9.5) 1.72 4.38 -42.32 3 4 1 56 224.328 4 ↓

Analogs

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Popular Name: N-methyl-1-[5-[[(3R)-3-propoxy-1-piperidyl]methyl]isoxazol-3-yl]methanamine N-methyl-1-[5-[[(3R)-3-propoxy-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) 1.51 6.13 -98.2 3 5 2 56 269.389 7 ↓
Hi High (pH 8-9.5) 1.51 4.67 -42.3 2 5 1 52 268.381 7 ↓

Analogs

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Popular Name: N-methyl-1-[5-[[(3S)-3-propoxy-1-piperidyl]methyl]isoxazol-3-yl]methanamine N-methyl-1-[5-[[(3S)-3-propoxy-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) 1.51 6.07 -98.78 3 5 2 56 269.389 7 ↓
Hi High (pH 8-9.5) 1.51 4.61 -42.46 2 5 1 52 268.381 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(3R)-3-propoxy-1-piperidyl]methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[[(3R)-3-propoxy-1-piperid…

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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) 1.89 6.99 -98.22 3 5 2 56 283.416 8 ↓
Hi High (pH 8-9.5) 1.89 5.61 -42.12 2 5 1 52 282.408 8 ↓

Analogs

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Popular Name: N-[[5-[[(3S)-3-propoxy-1-piperidyl]methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[[(3S)-3-propoxy-1-piperid…

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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) 1.89 6.93 -98.75 3 5 2 56 283.416 8 ↓
Hi High (pH 8-9.5) 1.89 5.55 -42.22 2 5 1 52 282.408 8 ↓

Analogs

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Popular Name: N-[[5-[[(3S)-3-propoxy-1-piperidyl]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[(3S)-3-propoxy-1-piperid…

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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 7.68 -100.23 3 5 2 56 297.443 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(3R)-3-propoxy-1-piperidyl]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[(3R)-3-propoxy-1-piperid…

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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 7.74 -99.64 3 5 2 56 297.443 9 ↓

Analogs

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Popular Name: N-[[5-[[(3R)-3-propoxy-1-piperidyl]methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[[(3R)-3-propoxy-1-piperid…

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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 7.5 -97.57 3 5 2 56 297.443 8 ↓
Hi High (pH 8-9.5) 2.19 6.31 -41.95 2 5 1 52 296.435 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(3S)-3-propoxy-1-piperidyl]methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[[(3S)-3-propoxy-1-piperid…

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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 7.45 -98.11 3 5 2 56 297.443 8 ↓
Hi High (pH 8-9.5) 2.19 6.25 -42.1 2 5 1 52 296.435 8 ↓

Analogs

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Popular Name: [5-[[(3R)-3-propoxy-1-piperidyl]methyl]isoxazol-3-yl]methanamine [5-[[(3R)-3-propoxy-1-piperidyl]…

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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) 1.14 4.26 -103.23 4 5 2 67 255.362 6 ↓
Hi High (pH 8-9.5) 1.14 3.85 -42.45 3 5 1 66 254.354 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(3S)-3-propoxy-1-piperidyl]methyl]isoxazol-3-yl]methanamine [5-[[(3S)-3-propoxy-1-piperidyl]…

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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) 1.14 4.19 -103.75 4 5 2 67 255.362 6 ↓
Hi High (pH 8-9.5) 1.14 3.79 -42.56 3 5 1 66 254.354 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(3R)-3-ethoxy-1-piperidyl]methyl]isoxazol-3-yl]-N-methyl-methanamine 1-[5-[[(3R)-3-ethoxy-1-piperidyl…

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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 5.34 -98.01 3 5 2 56 255.362 6 ↓
Hi High (pH 8-9.5) 1.01 3.88 -42.17 2 5 1 52 254.354 6 ↓

Analogs

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Popular Name: 1-[5-[[(3S)-3-ethoxy-1-piperidyl]methyl]isoxazol-3-yl]-N-methyl-methanamine 1-[5-[[(3S)-3-ethoxy-1-piperidyl…

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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 5.28 -98.6 3 5 2 56 255.362 6 ↓
Hi High (pH 8-9.5) 1.01 3.82 -42.29 2 5 1 52 254.354 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(3S)-3-ethoxy-1-piperidyl]methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[[(3S)-3-ethoxy-1-piperidy…

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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 6.14 -98.61 3 5 2 56 269.389 7 ↓
Hi High (pH 8-9.5) 1.39 4.76 -40.17 2 5 1 52 268.381 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(3R)-3-ethoxy-1-piperidyl]methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[[(3R)-3-ethoxy-1-piperidy…

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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 6.2 -98.01 3 5 2 56 269.389 7 ↓
Hi High (pH 8-9.5) 1.39 4.82 -40.03 2 5 1 52 268.381 7 ↓

Analogs

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Popular Name: N-[[5-[[(3S)-3-ethoxy-1-piperidyl]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[(3S)-3-ethoxy-1-piperidy…

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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) 1.89 6.89 -100.07 3 5 2 56 283.416 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(3R)-3-ethoxy-1-piperidyl]methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[[(3R)-3-ethoxy-1-piperidy…

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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) 1.89 6.95 -99.53 3 5 2 56 283.416 8 ↓

Analogs

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Popular Name: N-[[5-[[(3R)-3-ethoxy-1-piperidyl]methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[[(3R)-3-ethoxy-1-piperidy…

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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 6.71 -96.47 3 5 2 56 283.416 7 ↓
Hi High (pH 8-9.5) 1.69 5.5 -42.08 2 5 1 52 282.408 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(3S)-3-ethoxy-1-piperidyl]methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[[(3S)-3-ethoxy-1-piperidy…

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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 6.65 -97.08 3 5 2 56 283.416 7 ↓
Hi High (pH 8-9.5) 1.69 5.44 -42.2 2 5 1 52 282.408 7 ↓

Analogs

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Popular Name: N-[[5-[[(3R)-3-ethoxy-1-piperidyl]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-2-amine N-[[5-[[(3R)-3-ethoxy-1-piperidy…

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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) 2.20 7.13 -95.59 3 5 2 56 297.443 7 ↓
Hi High (pH 8-9.5) 2.20 5.91 -41.82 2 5 1 52 296.435 7 ↓

Analogs

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Popular Name: N-[[5-[[(3S)-3-ethoxy-1-piperidyl]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-2-amine N-[[5-[[(3S)-3-ethoxy-1-piperidy…

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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) 2.20 7.08 -96.14 3 5 2 56 297.443 7 ↓
Hi High (pH 8-9.5) 2.20 5.85 -41.93 2 5 1 52 296.435 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(3R)-3-ethoxy-1-piperidyl]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-1-amine N-[[5-[[(3R)-3-ethoxy-1-piperidy…

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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 7.64 -99.9 3 5 2 56 297.443 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(3S)-3-ethoxy-1-piperidyl]methyl]isoxazol-3-yl]methyl]-2-methyl-propan-1-amine N-[[5-[[(3S)-3-ethoxy-1-piperidy…

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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 7.58 -100.48 3 5 2 56 297.443 8 ↓

Analogs

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Popular Name: [5-[[(3R)-3-ethoxy-1-piperidyl]methyl]isoxazol-3-yl]methanamine [5-[[(3R)-3-ethoxy-1-piperidyl]m…

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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 3.46 -102.97 4 5 2 67 241.335 5 ↓
Hi High (pH 8-9.5) 0.64 3.06 -42.42 3 5 1 66 240.327 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(3S)-3-ethoxy-1-piperidyl]methyl]isoxazol-3-yl]methanamine [5-[[(3S)-3-ethoxy-1-piperidyl]m…

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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 3.4 -103.56 4 5 2 67 241.335 5 ↓
Hi High (pH 8-9.5) 0.64 3 -42.49 3 5 1 66 240.327 5 ↓

Analogs

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Popular Name: 1-[5-[[(2R,3R)-2,3-dimethyl-1-piperidyl]methyl]isoxazol-3-yl]-N-methyl-methanamine 1-[5-[[(2R,3R)-2,3-dimethyl-1-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) 1.74 6.01 -94.72 3 4 2 47 239.363 4 ↓
Hi High (pH 8-9.5) 1.74 4.55 -38.98 2 4 1 42 238.355 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-[[(2R,3S)-2,3-dimethyl-1-piperidyl]methyl]isoxazol-3-yl]-N-methyl-methanamine 1-[5-[[(2R,3S)-2,3-dimethyl-1-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) 1.74 6.27 -95.07 3 4 2 47 239.363 4 ↓
Hi High (pH 8-9.5) 1.74 4.82 -38.74 2 4 1 42 238.355 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(2S,3S)-2,3-dimethyl-1-piperidyl]methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[[(2S,3S)-2,3-dimethyl-1-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) 2.12 6.81 -94.74 3 4 2 47 253.39 5 ↓
Hi High (pH 8-9.5) 2.12 5.43 -36.58 2 4 1 42 252.382 5 ↓

Parameters Provided:

ring.id = 14179
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 = 14179 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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