UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R)-2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-cyclopropyl-ethanamine (1R)-2-[(4aR,8aR)-2,3,4a,5,6,7,8…

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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 3.26 -41.2 3 3 1 40 225.356 3 ↓
Lo Low (pH 4.5-6) 1.31 5.13 -123.1 4 3 2 41 226.364 3 ↓

Analogs

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Popular Name: (1R)-2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-cyclopropyl-ethanamine (1R)-2-[(4aR,8aS)-2,3,4a,5,6,7,8…

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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 3.18 -40.96 3 3 1 40 225.356 3 ↓
Lo Low (pH 4.5-6) 1.31 5.04 -125.1 4 3 2 41 226.364 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-cyclopropyl-ethanamine (1R)-2-[(4aS,8aR)-2,3,4a,5,6,7,8…

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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 3.2 -40.5 3 3 1 40 225.356 3 ↓
Lo Low (pH 4.5-6) 1.31 5.04 -124.91 4 3 2 41 226.364 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-cyclopropyl-ethanamine (1R)-2-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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 2.81 -44.65 3 3 1 40 225.356 3 ↓
Lo Low (pH 4.5-6) 1.31 4.84 -116.27 4 3 2 41 226.364 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-cyclopropyl-ethanol (1R)-2-[(4aR,8aR)-2,3,4a,5,6,7,8…

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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) 1.80 2.13 -3.46 1 3 0 33 225.332 3 ↓
Mid Mid (pH 6-8) 1.80 4.39 -33.4 2 3 1 34 226.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-cyclopropyl-ethanol (1R)-2-[(4aR,8aS)-2,3,4a,5,6,7,8…

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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) 1.80 2.11 -3.27 1 3 0 33 225.332 3 ↓
Mid Mid (pH 6-8) 1.80 4.3 -34.52 2 3 1 34 226.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-cyclopropyl-ethanol (1R)-2-[(4aS,8aR)-2,3,4a,5,6,7,8…

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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) 1.80 2.07 -3.09 1 3 0 33 225.332 3 ↓
Mid Mid (pH 6-8) 1.80 4.29 -34.56 2 3 1 34 226.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-cyclopropyl-ethanol (1R)-2-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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) 1.80 2.47 -3.16 1 3 0 33 225.332 3 ↓
Mid Mid (pH 6-8) 1.80 4.71 -33.27 2 3 1 34 226.34 3 ↓

Analogs

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Popular Name: (1R)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-cyclopropyl-N-methyl-ethana (1R)-2-[(4aS,8aS)-2,3,4a,5,6,7,8…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.22 4.51 -39.14 2 3 1 29 239.383 4 ↓
Lo Low (pH 4.5-6) 2.22 6.55 -109.75 3 3 2 30 240.391 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-cyclopropyl-N-methyl-ethana (1S)-2-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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 6.71 -37.1 2 3 1 29 239.383 4 ↓
Lo Low (pH 4.5-6) 2.22 6.65 -116.48 3 3 2 30 240.391 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-cyclopropyl-N-ethyl-ethanam (1R)-2-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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 5.4 -37.65 2 3 1 29 253.41 5 ↓
Lo Low (pH 4.5-6) 2.59 7.4 -110.47 3 3 2 30 254.418 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-cyclopropyl-N-ethyl-ethanam (1S)-2-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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 7.57 -35.42 2 3 1 29 253.41 5 ↓
Lo Low (pH 4.5-6) 2.59 7.48 -115.3 3 3 2 30 254.418 5 ↓

Analogs

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Popular Name: N-[(1R)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-cyclopropyl-ethyl]propan N-[(1R)-2-[(4aS,8aS)-2,3,4a,5,6,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.10 6.15 -38.44 2 3 1 29 267.437 6 ↓
Lo Low (pH 4.5-6) 3.10 8.15 -112.41 3 3 2 30 268.445 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-cyclopropyl-ethyl]propan N-[(1S)-2-[(4aS,8aS)-2,3,4a,5,6,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.10 8.33 -35.97 2 3 1 29 267.437 6 ↓
Lo Low (pH 4.5-6) 3.10 8.23 -117.46 3 3 2 30 268.445 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-cyclopropyl-2-(methylamino) (2S)-3-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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 2.84 -7.26 1 4 0 48 263.385 4 ↓
Mid Mid (pH 6-8) 2.07 5.28 -36.22 2 4 1 49 264.393 4 ↓
Lo Low (pH 4.5-6) 2.07 6.59 -44.99 2 4 1 53 264.393 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-cyclopropyl-2-(methylamino) (2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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 4.1 -6.82 1 4 0 48 263.385 4 ↓
Mid Mid (pH 6-8) 2.07 4.45 -36.23 2 4 1 49 264.393 4 ↓
Lo Low (pH 4.5-6) 2.07 5.62 -47.7 2 4 1 53 264.393 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-cyclopropyl-2-(isopropylami (2S)-3-[(4aS,8aS)-2,3,4a,5,6,7,8…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.75 6.97 -4.43 1 4 0 48 291.439 5 ↓
Mid Mid (pH 6-8) 2.75 6.46 -6.76 2 4 0 49 292.447 5 ↓
Lo Low (pH 4.5-6) 2.75 5.63 -39.7 2 4 1 53 292.447 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-cyclopropyl-2-(isopropylami (2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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 5.82 -4.4 1 4 0 48 291.439 5 ↓
Mid Mid (pH 6-8) 2.75 7 -38.28 2 4 1 49 292.447 5 ↓
Lo Low (pH 4.5-6) 2.75 5.4 -44.37 2 4 1 53 292.447 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-cyclopropyl-propane (2R)-3-[(4aR,8aR)-2,3,4a,5,6,7,8…

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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 2.6 -6.59 2 4 0 62 249.358 3 ↓
Lo Low (pH 4.5-6) 1.70 2.97 -49.41 3 4 1 64 250.366 3 ↓
Lo Low (pH 4.5-6) 1.70 4.4 -37.25 3 4 1 63 250.366 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-cyclopropyl-propane (2R)-3-[(4aR,8aS)-2,3,4a,5,6,7,8…

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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 2.5 -5.9 2 4 0 62 249.358 3 ↓
Lo Low (pH 4.5-6) 1.70 2.94 -48.29 3 4 1 64 250.366 3 ↓
Lo Low (pH 4.5-6) 1.70 4.95 -38.08 3 4 1 63 250.366 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-cyclopropyl-propane (2R)-3-[(4aS,8aR)-2,3,4a,5,6,7,8…

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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 2.56 -6.65 2 4 0 62 249.358 3 ↓
Lo Low (pH 4.5-6) 1.70 2.94 -49.8 3 4 1 64 250.366 3 ↓
Lo Low (pH 4.5-6) 1.70 4.32 -39.66 3 4 1 63 250.366 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-cyclopropyl-propane (2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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 2.37 -7.02 2 4 0 62 249.358 3 ↓
Lo Low (pH 4.5-6) 1.70 2.64 -53.62 3 4 1 64 250.366 3 ↓
Lo Low (pH 4.5-6) 1.70 5.04 -37.36 3 4 1 63 250.366 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-cyclopropyl-2-(ethylamino)p (2S)-3-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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) 2.45 6.37 -4.79 1 4 0 48 277.412 5 ↓
Mid Mid (pH 6-8) 2.45 6.14 -36.32 2 4 1 49 278.42 5 ↓
Lo Low (pH 4.5-6) 2.45 7.35 -42.46 2 4 1 53 278.42 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-cyclopropyl-2-(ethylamino)p (2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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) 2.45 5.29 -4.63 1 4 0 48 277.412 5 ↓
Mid Mid (pH 6-8) 2.45 5.38 -35.94 2 4 1 49 278.42 5 ↓
Lo Low (pH 4.5-6) 2.45 6.45 -45.03 2 4 1 53 278.42 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-cyclopropyl-2-(propylamino) (2S)-3-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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 7.13 -4.85 1 4 0 48 291.439 6 ↓
Mid Mid (pH 6-8) 2.95 6.9 -36.89 2 4 1 49 292.447 6 ↓
Lo Low (pH 4.5-6) 2.95 8.11 -43.17 2 4 1 53 292.447 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-cyclopropyl-2-(propylamino) (2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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 6.05 -4.58 1 4 0 48 291.439 6 ↓
Mid Mid (pH 6-8) 2.95 6.14 -36.24 2 4 1 49 292.447 6 ↓
Lo Low (pH 4.5-6) 2.95 7.2 -45.95 2 4 1 53 292.447 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-cyclopropyl-2-(ethylamino)p (2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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) -0.07 5.78 -33.31 2 5 0 69 296.411 6 ↓
Hi High (pH 8-9.5) -0.07 4.97 -47 1 5 -1 65 295.403 6 ↓
Lo Low (pH 4.5-6) -0.07 8 -63.96 3 5 1 70 297.419 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-cyclopropyl-2-(ethylamino)p (2S)-3-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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) -0.07 7.81 -32.4 2 5 0 69 296.411 6 ↓
Hi High (pH 8-9.5) -0.07 6.88 -45.08 1 5 -1 65 295.403 6 ↓
Lo Low (pH 4.5-6) -0.07 7.64 -61.18 3 5 1 70 297.419 6 ↓

Analogs

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Popular Name: (2S)-3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-cyclopropyl-propana (2S)-3-[(4aR,8aR)-2,3,4a,5,6,7,8…

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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) 0.65 0.11 -48.72 5 5 1 83 268.381 4 ↓
Mid Mid (pH 6-8) 0.65 0.54 -6.95 4 5 0 82 267.373 4 ↓
Lo Low (pH 4.5-6) 0.65 1.64 -33.22 5 5 1 83 268.381 4 ↓

Analogs

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Popular Name: (2S)-3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-cyclopropyl-propana (2S)-3-[(4aR,8aS)-2,3,4a,5,6,7,8…

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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) 0.65 0.12 -48.08 5 5 1 83 268.381 4 ↓
Mid Mid (pH 6-8) 0.65 0.43 -7.16 4 5 0 82 267.373 4 ↓
Lo Low (pH 4.5-6) 0.65 2.17 -34.5 5 5 1 83 268.381 4 ↓

Analogs

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Popular Name: (2S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-cyclopropyl-propana (2S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8…

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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) 0.65 0.08 -47.97 5 5 1 83 268.381 4 ↓
Mid Mid (pH 6-8) 0.65 0.48 -6.76 4 5 0 82 267.373 4 ↓
Lo Low (pH 4.5-6) 0.65 2.13 -34.71 5 5 1 83 268.381 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-cyclopropyl-propana (2S)-3-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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) 0.65 0.04 -49.88 5 5 1 83 268.381 4 ↓
Mid Mid (pH 6-8) 0.65 -0.25 -7.24 4 5 0 82 267.373 4 ↓
Lo Low (pH 4.5-6) 0.65 2.25 -33.52 5 5 1 83 268.381 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-cyclopropyl-propano (2S)-3-[(4aR,8aR)-2,3,4a,5,6,7,8…

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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) -0.82 3.87 -33.57 3 5 0 80 268.357 4 ↓
Hi High (pH 8-9.5) -0.82 3.57 -46.68 2 5 -1 79 267.349 4 ↓
Lo Low (pH 4.5-6) -0.82 5.56 -76.45 4 5 1 81 269.365 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-cyclopropyl-propano (2S)-3-[(4aR,8aS)-2,3,4a,5,6,7,8…

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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) -0.82 3.89 -36.28 3 5 0 80 268.357 4 ↓
Hi High (pH 8-9.5) -0.82 3.55 -47.14 2 5 -1 79 267.349 4 ↓
Lo Low (pH 4.5-6) -0.82 5.65 -73.64 4 5 1 81 269.365 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-cyclopropyl-propano (2S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8…

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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) -0.82 3.87 -34.17 3 5 0 80 268.357 4 ↓
Hi High (pH 8-9.5) -0.82 3.57 -46.4 2 5 -1 79 267.349 4 ↓
Lo Low (pH 4.5-6) -0.82 5.5 -78.85 4 5 1 81 269.365 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-cyclopropyl-propano (2S)-3-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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) -0.82 3.9 -36.25 3 5 0 80 268.357 4 ↓
Hi High (pH 8-9.5) -0.82 3.59 -47.57 2 5 -1 79 267.349 4 ↓
Lo Low (pH 4.5-6) -0.82 5.75 -69.68 4 5 1 81 269.365 4 ↓

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) 1.78 4.1 -5.1 2 5 0 65 282.384 5 ↓
Mid Mid (pH 6-8) 1.78 3.97 -43.58 3 5 1 66 283.392 5 ↓
Lo Low (pH 4.5-6) 1.78 5.78 -118.73 4 5 2 68 284.4 5 ↓

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) 1.78 3.62 -5.27 2 5 0 65 282.384 5 ↓
Mid Mid (pH 6-8) 1.78 3.87 -44.18 3 5 1 66 283.392 5 ↓
Lo Low (pH 4.5-6) 1.78 5.74 -118.46 4 5 2 68 284.4 5 ↓

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) 2.15 5.03 -4.86 2 5 0 65 296.411 6 ↓
Mid Mid (pH 6-8) 2.15 4.9 -43.02 3 5 1 66 297.419 6 ↓
Mid Mid (pH 6-8) 2.15 6.9 -31.73 3 5 1 66 297.419 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) 2.15 4.54 -5.17 2 5 0 65 296.411 6 ↓
Mid Mid (pH 6-8) 2.15 4.79 -43.74 3 5 1 66 297.419 6 ↓
Mid Mid (pH 6-8) 2.15 6.44 -32.76 3 5 1 66 297.419 6 ↓

Analogs

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Popular Name: (2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-cyclopropyl-2-(methylamino) (2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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) -0.45 4.97 -35.76 2 5 0 69 282.384 5 ↓
Hi High (pH 8-9.5) -0.45 4.07 -46.4 1 5 -1 65 281.376 5 ↓
Lo Low (pH 4.5-6) -0.45 6.85 -64.03 3 5 1 70 283.392 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-cyclopropyl-2-(methylamino) (2S)-3-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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) -0.45 7.2 -34.01 2 5 0 69 282.384 5 ↓
Hi High (pH 8-9.5) -0.45 6.16 -44.52 1 5 -1 65 281.376 5 ↓
Lo Low (pH 4.5-6) -0.45 6.86 -65.1 3 5 1 70 283.392 5 ↓

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) 2.15 2.44 -5.09 1 5 0 51 296.411 6 ↓
Mid Mid (pH 6-8) 2.15 6.08 -34.61 2 5 1 52 297.419 6 ↓
Mid Mid (pH 6-8) 2.15 3.72 -34.38 2 5 1 55 297.419 6 ↓

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) 2.15 5.44 -5.09 1 5 0 51 296.411 6 ↓
Mid Mid (pH 6-8) 2.15 7.52 -31.23 2 5 1 52 297.419 6 ↓
Mid Mid (pH 6-8) 2.15 7.46 -40.28 2 5 1 55 297.419 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-cyclopropyl-2-(ethylamino)p (2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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 3.34 -44.8 4 5 1 72 296.435 6 ↓
Hi High (pH 8-9.5) 1.40 2.11 -6.39 3 5 0 68 295.427 6 ↓
Lo Low (pH 4.5-6) 1.40 2.56 -31.63 4 5 1 69 296.435 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-cyclopropyl-2-(ethylamino)p (2S)-3-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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 2.61 -42.19 4 5 1 72 296.435 6 ↓
Hi High (pH 8-9.5) 1.40 1.11 -6.36 3 5 0 68 295.427 6 ↓
Lo Low (pH 4.5-6) 1.40 3.57 -34.87 4 5 1 69 296.435 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-cyclopropyl-2-(methylamino) (2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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) 1.02 2.5 -47.48 4 5 1 72 282.408 5 ↓
Mid Mid (pH 6-8) 1.02 1.64 -31.69 4 5 1 69 282.408 5 ↓
Mid Mid (pH 6-8) 1.02 1.2 -6.58 3 5 0 68 281.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-cyclopropyl-2-(methylamino) (2S)-3-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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) 1.02 1.86 -45.46 4 5 1 72 282.408 5 ↓
Mid Mid (pH 6-8) 1.02 2.74 -34.99 4 5 1 69 282.408 5 ↓
Mid Mid (pH 6-8) 1.02 0.26 -6.69 3 5 0 68 281.4 5 ↓

Parameters Provided:

ring.id = 244717
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 = 244717 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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