UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(5-isopropylisoxazol-3-yl)methyl]piperidin-4-amine 1-[(5-isopropylisoxazol-3-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 2.75 -46.11 3 4 1 57 224.328 3 ↓

Analogs

44693033
44693033
44693037
44693037
44693164
44693164
44725509
44725509
44725510
44725510

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Popular Name: 1-[(5-methylisoxazol-3-yl)methyl]piperidin-4-amine 1-[(5-methylisoxazol-3-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 1.37 -47.72 3 4 1 57 196.274 2 ↓

Analogs

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Popular Name: 2-[1-[(5-isopropylisoxazol-3-yl)methyl]-4-piperidyl]acetic 2-[1-[(5-isopropylisoxazol-3-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 2.39 -59.92 1 5 0 71 266.341 5 ↓

Analogs

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Popular Name: 2-[1-[(5-methylisoxazol-3-yl)methyl]-4-piperidyl]acetic 2-[1-[(5-methylisoxazol-3-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 6.72 -60.05 1 5 0 71 238.287 4 ↓

Analogs

42717095
42717095

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Popular Name: 4-methyl-1-[(5-methylisoxazol-3-yl)methyl]piperidine-4-carboxylic 4-methyl-1-[(5-methylisoxazol-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) 0.95 6.82 -63.02 1 5 0 71 238.287 3 ↓

Analogs

42717095
42717095

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Popular Name: 4-ethyl-1-[(5-methylisoxazol-3-yl)methyl]piperidine-4-carboxylic 4-ethyl-1-[(5-methylisoxazol-3-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) 1.28 7.47 -61.51 1 5 0 71 252.314 4 ↓

Analogs

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Popular Name: 1-[(5-methylisoxazol-3-yl)methyl]-4-propyl-piperidine-4-carboxylic 1-[(5-methylisoxazol-3-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) 1.84 8.23 -61.82 1 5 0 71 266.341 5 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[(5-methylisoxazol-3-yl)methyl]piperidine-3-carboxylic (3R)-3-methyl-1-[(5-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) 0.95 7.19 -47.75 1 5 0 71 238.287 3 ↓
Hi High (pH 8-9.5) 0.95 5.31 -46.81 0 5 -1 69 237.279 3 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-[(5-methylisoxazol-3-yl)methyl]piperidine-3-carboxylic (3S)-3-methyl-1-[(5-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) 0.95 6.99 -49.34 1 5 0 71 238.287 3 ↓
Hi High (pH 8-9.5) 0.95 5.13 -49.25 0 5 -1 69 237.279 3 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-[(5-methylisoxazol-3-yl)methyl]piperidine-3-carboxylic (3S)-3-ethyl-1-[(5-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) 1.28 7.73 -36.64 1 5 0 71 252.314 4 ↓
Hi High (pH 8-9.5) 1.28 6.14 -46.76 0 5 -1 69 251.306 4 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-[(5-methylisoxazol-3-yl)methyl]piperidine-3-carboxylic (3R)-3-ethyl-1-[(5-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) 1.28 7.63 -46.11 1 5 0 71 252.314 4 ↓
Hi High (pH 8-9.5) 1.28 5.75 -45.93 0 5 -1 69 251.306 4 ↓

Analogs

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Popular Name: (3S)-1-[(5-methylisoxazol-3-yl)methyl]-3-propyl-piperidine-3-carboxylic (3S)-1-[(5-methylisoxazol-3-yl)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) 1.84 8.49 -36.47 1 5 0 71 266.341 5 ↓
Hi High (pH 8-9.5) 1.84 6.89 -47.12 0 5 -1 69 265.333 5 ↓

Analogs

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Popular Name: (3R)-1-[(5-methylisoxazol-3-yl)methyl]-3-propyl-piperidine-3-carboxylic (3R)-1-[(5-methylisoxazol-3-yl)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) 1.84 8.38 -47.37 1 5 0 71 266.341 5 ↓
Hi High (pH 8-9.5) 1.84 6.73 -57.53 0 5 -1 69 265.333 5 ↓

Analogs

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Popular Name: N-ethyl-N-[1-[(5-methylisoxazol-3-yl)methyl]-4-piperidyl]methanesulfonamide N-ethyl-N-[1-[(5-methylisoxazol-…

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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 4.4 -51.71 1 6 1 68 302.42 5 ↓
Mid Mid (pH 6-8) 0.86 2.17 -14.38 0 6 0 67 301.412 5 ↓

Analogs

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Popular Name: (3S,4S)-4-methyl-1-[(5-methylisoxazol-3-yl)methyl]piperidin-3-amine (3S,4S)-4-methyl-1-[(5-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 2.43 -45.79 3 4 1 57 210.301 2 ↓
Mid Mid (pH 6-8) 0.43 4.16 -38.11 3 4 1 56 210.301 2 ↓
Mid Mid (pH 6-8) 0.43 2.05 -5.71 2 4 0 55 209.293 2 ↓

Analogs

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Popular Name: (3S,4R)-4-methyl-1-[(5-methylisoxazol-3-yl)methyl]piperidin-3-amine (3S,4R)-4-methyl-1-[(5-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 1.64 -47.85 3 4 1 57 210.301 2 ↓
Mid Mid (pH 6-8) 0.43 1.34 -6.98 2 4 0 55 209.293 2 ↓
Mid Mid (pH 6-8) 0.43 3.58 -38.51 3 4 1 56 210.301 2 ↓

Analogs

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Popular Name: 2-[(2R)-1-[(5-methylisoxazol-3-yl)methyl]-2-piperidyl]ethanamine 2-[(2R)-1-[(5-methylisoxazol-3-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) 0.66 2.47 -53.4 3 4 1 57 224.328 4 ↓
Mid Mid (pH 6-8) 0.66 4.63 -113.03 4 4 2 58 225.336 4 ↓

Analogs

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Popular Name: 2-[(2S)-1-[(5-methylisoxazol-3-yl)methyl]-2-piperidyl]ethanamine 2-[(2S)-1-[(5-methylisoxazol-3-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) 0.66 2.79 -42.74 3 4 1 57 224.328 4 ↓
Mid Mid (pH 6-8) 0.66 4.45 -109.22 4 4 2 58 225.336 4 ↓

Analogs

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Popular Name: [(2R,6R)-6-methyl-1-[(5-methylisoxazol-3-yl)methyl]-2-piperidyl]methanamine [(2R,6R)-6-methyl-1-[(5-methylis…

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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) 0.72 2.52 -43.22 3 4 1 57 224.328 3 ↓
Mid Mid (pH 6-8) 0.72 3.83 -29.56 3 4 1 56 224.328 3 ↓
Mid Mid (pH 6-8) 0.72 4.11 -106.02 4 4 2 58 225.336 3 ↓

Analogs

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Popular Name: [(2R,6S)-6-methyl-1-[(5-methylisoxazol-3-yl)methyl]-2-piperidyl]methanamine [(2R,6S)-6-methyl-1-[(5-methylis…

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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) 0.72 2.81 -52.3 3 4 1 57 224.328 3 ↓
Mid Mid (pH 6-8) 0.72 4.1 -29.57 3 4 1 56 224.328 3 ↓
Mid Mid (pH 6-8) 0.72 4.55 -126.5 4 4 2 58 225.336 3 ↓

Analogs

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Popular Name: 2-[(3R)-1-[(5-methylisoxazol-3-yl)methyl]-3-piperidyl]ethanamine 2-[(3R)-1-[(5-methylisoxazol-3-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) 0.53 4.61 -100.53 4 4 2 58 225.336 4 ↓
Hi High (pH 8-9.5) 0.53 2.36 -48.61 3 4 1 57 224.328 4 ↓

Analogs

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Popular Name: 2-[(3S)-1-[(5-methylisoxazol-3-yl)methyl]-3-piperidyl]ethanamine 2-[(3S)-1-[(5-methylisoxazol-3-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) 0.53 4.78 -102.15 4 4 2 58 225.336 4 ↓
Hi High (pH 8-9.5) 0.53 2.52 -49.99 3 4 1 57 224.328 4 ↓

Analogs

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Popular Name: [(2R,3S)-3-methyl-1-[(5-methylisoxazol-3-yl)methyl]-2-piperidyl]methanamine [(2R,3S)-3-methyl-1-[(5-methylis…

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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) 0.63 2.66 -54.42 3 4 1 57 224.328 3 ↓
Mid Mid (pH 6-8) 0.63 4.47 -122.79 4 4 2 58 225.336 3 ↓

Analogs

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Popular Name: [(2R,3R)-3-methyl-1-[(5-methylisoxazol-3-yl)methyl]-2-piperidyl]methanamine [(2R,3R)-3-methyl-1-[(5-methylis…

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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) 0.63 3 -52.32 3 4 1 57 224.328 3 ↓
Mid Mid (pH 6-8) 0.63 4.83 -127.43 4 4 2 58 225.336 3 ↓

Analogs

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Popular Name: [(3S,6S)-6-methyl-1-[(5-methylisoxazol-3-yl)methyl]-3-piperidyl]methanamine [(3S,6S)-6-methyl-1-[(5-methylis…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.59 2.04 -49.48 3 4 1 57 224.328 3 ↓
Mid Mid (pH 6-8) 0.59 4.16 -104.16 4 4 2 58 225.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,6S)-6-methyl-1-[(5-methylisoxazol-3-yl)methyl]-3-piperidyl]methanamine [(3R,6S)-6-methyl-1-[(5-methylis…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.59 2.49 -44.5 3 4 1 57 224.328 3 ↓
Mid Mid (pH 6-8) 0.59 4.64 -99.95 4 4 2 58 225.336 3 ↓

Analogs

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Popular Name: 2-[1-[(5-methylisoxazol-3-yl)methyl]-4-piperidyl]ethanamine 2-[1-[(5-methylisoxazol-3-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) 0.72 4.81 -98.34 4 4 2 58 225.336 4 ↓
Hi High (pH 8-9.5) 0.72 2.55 -48.69 3 4 1 57 224.328 4 ↓

Analogs

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Popular Name: N-methyl-2-[1-[(5-methylisoxazol-3-yl)methyl]-4-piperidyl]ethanamine N-methyl-2-[1-[(5-methylisoxazol…

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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 6.68 -94.41 3 4 2 47 239.363 5 ↓
Hi High (pH 8-9.5) 1.70 4.43 -44 2 4 1 46 238.355 5 ↓

Analogs

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Popular Name: N-methyl-2-[(2R)-1-[(5-methylisoxazol-3-yl)methyl]-2-piperidyl]ethanamine N-methyl-2-[(2R)-1-[(5-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) 1.64 4.35 -48.49 2 4 1 46 238.355 5 ↓
Mid Mid (pH 6-8) 1.64 6.51 -108.88 3 4 2 47 239.363 5 ↓

Analogs

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Popular Name: N-methyl-2-[(2S)-1-[(5-methylisoxazol-3-yl)methyl]-2-piperidyl]ethanamine N-methyl-2-[(2S)-1-[(5-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) 1.64 4.67 -38.35 2 4 1 46 238.355 5 ↓
Mid Mid (pH 6-8) 1.64 6.32 -105.04 3 4 2 47 239.363 5 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

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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 = 99401 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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