UCSF
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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) 3.23 0.32 -9.77 1 7 0 85 363.801 5 ↓

Analogs

14965942
14965942

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Popular Name: N,N-dimethyl-3-phenyl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridine-5-sulfonamide N,N-dimethyl-3-phenyl-6,7-dihydr…

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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 -2.94 -11.76 0 6 0 67 307.375 3 ↓

Analogs

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Popular Name: 1-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]but-2-yn-1-one 1-[3-[4-(trifluoromethyl)phenyl]…

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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) 3.30 4.39 -12.32 0 4 0 46 334.297 2 ↓

Analogs

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Popular Name: 1-[3-(2-fluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propane-1,2-dione 1-[3-(2-fluorophenyl)-6,7-dihydr…

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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 6.3 -12.86 0 5 0 63 288.278 2 ↓

Analogs

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Popular Name: N-[(1S)-2-[3-(2-fluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]-1-methyl-2-oxo-ethyl]meth N-[(1S)-2-[3-(2-fluorophenyl)-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) 1.03 3.1 -26.36 1 7 0 93 367.402 4 ↓

Analogs

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Popular Name: N-[(1R)-2-[3-(2-fluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]-1-methyl-2-oxo-ethyl]meth N-[(1R)-2-[3-(2-fluorophenyl)-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) 1.03 3.15 -28.81 1 7 0 93 367.402 4 ↓

Analogs

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Popular Name: (2R)-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]-3-[ethyl(methyl)amino]-2-met (2R)-1-[3-(4-chlorophenyl)-6,7-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) 3.26 10.17 -53.38 1 5 1 51 362.881 5 ↓
Hi High (pH 8-9.5) 3.26 8.07 -11.05 0 5 0 50 361.873 5 ↓

Analogs

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Popular Name: (2S)-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]-3-[ethyl(methyl)amino]-2-met (2S)-1-[3-(4-chlorophenyl)-6,7-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) 3.26 10.16 -47.84 1 5 1 51 362.881 5 ↓
Hi High (pH 8-9.5) 3.26 8.24 -11.17 0 5 0 50 361.873 5 ↓

Analogs

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Popular Name: (2S)-2-[3-(2-fluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propanoic (2S)-2-[3-(2-fluorophenyl)-6,7-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) 0.34 6.3 -46.74 0 5 -1 69 289.286 3 ↓
Mid Mid (pH 6-8) 0.34 8.84 -38.53 1 5 0 71 290.294 3 ↓

Analogs

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Popular Name: (2R)-2-[3-(2-fluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propanoic (2R)-2-[3-(2-fluorophenyl)-6,7-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) 0.34 6.68 -53.02 0 5 -1 69 289.286 3 ↓
Mid Mid (pH 6-8) 0.34 8.8 -42.7 1 5 0 71 290.294 3 ↓

Analogs

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Popular Name: (2S)-2-amino-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5- (2S)-2-amino-3,3-dimethyl-1-[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) 2.89 7.09 -54.88 3 5 1 74 382.406 4 ↓
Mid Mid (pH 6-8) 2.89 6.75 -11.46 2 5 0 72 381.398 4 ↓

Analogs

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Popular Name: 3-amino-1-(3-phenyl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)propan-1-one 3-amino-1-(3-phenyl-6,7-dihydro-…

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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 4.49 -60.78 3 5 1 74 272.328 3 ↓

Analogs

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Popular Name: 4-[3-(2-fluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]-4-oxo-butane-1-sulfonamide 4-[3-(2-fluorophenyl)-6,7-dihydr…

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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 3.08 -33.5 2 7 0 107 367.402 5 ↓

Analogs

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Popular Name: (2S)-2-[3-(3-fluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]butanoic (2S)-2-[3-(3-fluorophenyl)-6,7-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) 0.90 9.46 -33.71 1 5 0 71 304.321 4 ↓
Mid Mid (pH 6-8) 0.90 7.39 -43.56 0 5 -1 69 303.313 4 ↓

Analogs

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Popular Name: (2R)-2-[3-(3-fluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]butanoic (2R)-2-[3-(3-fluorophenyl)-6,7-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) 0.90 9.55 -40.31 1 5 0 71 304.321 4 ↓
Mid Mid (pH 6-8) 0.90 7.87 -49.19 0 5 -1 69 303.313 4 ↓

Analogs

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Popular Name: 3-[3-(2-fluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propanoic 3-[3-(2-fluorophenyl)-6,7-dihydr…

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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 8.93 -54.02 1 5 0 71 290.294 4 ↓
Mid Mid (pH 6-8) 1.74 6.68 -48.14 0 5 -1 69 289.286 4 ↓

Analogs

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Popular Name: 1-[3-(2-fluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]ethanone 1-[3-(2-fluorophenyl)-6,7-dihydr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.58 6.48 -15.22 0 4 0 46 260.268 1 ↓

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) 3.73 8.35 -9.36 0 5 0 56 368.355 6 ↓
Lo Low (pH 4.5-6) 3.73 10.22 -44.2 1 5 1 57 369.363 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) 3.73 8.74 -10.25 0 5 0 56 368.355 6 ↓
Lo Low (pH 4.5-6) 3.73 10.53 -50.15 1 5 1 57 369.363 6 ↓

Analogs

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Popular Name: (2S)-2-[3-(3-fluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propanoic (2S)-2-[3-(3-fluorophenyl)-6,7-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) 0.36 8.79 -33.54 1 5 0 71 290.294 3 ↓
Mid Mid (pH 6-8) 0.36 6.26 -42.91 0 5 -1 69 289.286 3 ↓

Analogs

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Popular Name: (2R)-2-[3-(3-fluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propanoic (2R)-2-[3-(3-fluorophenyl)-6,7-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) 0.36 8.73 -39.8 1 5 0 71 290.294 3 ↓
Mid Mid (pH 6-8) 0.36 6.62 -48.69 0 5 -1 69 289.286 3 ↓

Analogs

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Popular Name: 1-[3-(4-chlorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methyl-propan-1-one 1-[3-(4-chlorophenyl)-6,7-dihydr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.28 5.03 -9.81 1 5 0 67 320.776 2 ↓

Analogs

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Popular Name: 2-[3-(4-chlorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]acetic 2-[3-(4-chlorophenyl)-6,7-dihydr…

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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) 1.12 8.69 -36.14 1 5 0 71 292.722 3 ↓
Mid Mid (pH 6-8) 1.12 6.52 -42.65 0 5 -1 69 291.714 3 ↓

Analogs

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Popular Name: (2R)-2-amino-1-[3-(3-fluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]-3-hydroxy-propan-1-o (2R)-2-amino-1-[3-(3-fluoropheny…

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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) -0.20 1.07 -49.86 4 6 1 94 306.317 3 ↓
Mid Mid (pH 6-8) -0.20 0.67 -13.74 3 6 0 93 305.309 3 ↓

Analogs

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Popular Name: 2-[3-(3-methoxyphenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]acetic 2-[3-(3-methoxyphenyl)-6,7-dihyd…

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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) 0.47 7.48 -34.21 1 6 0 80 288.303 4 ↓
Mid Mid (pH 6-8) 0.47 5.29 -45.81 0 6 -1 79 287.295 4 ↓

Analogs

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Popular Name: (2S)-2-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propanoic (2S)-2-[3-(3,4-difluorophenyl)-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) 0.48 8.84 -35.38 1 5 0 71 308.284 3 ↓
Mid Mid (pH 6-8) 0.48 6.74 -45.08 0 5 -1 69 307.276 3 ↓

Analogs

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Popular Name: (2R)-2-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propanoic (2R)-2-[3-(3,4-difluorophenyl)-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) 0.48 8.78 -40.58 1 5 0 71 308.284 3 ↓
Mid Mid (pH 6-8) 0.48 6.7 -46.27 0 5 -1 69 307.276 3 ↓

Analogs

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Popular Name: (2S)-1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]-2-hydroxy-propan-1-one (2S)-1-[3-(3,4-difluorophenyl)-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) 1.41 4.82 -14.04 1 5 0 67 308.284 2 ↓

Analogs

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Popular Name: (2R)-1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]-2-hydroxy-propan-1-one (2R)-1-[3-(3,4-difluorophenyl)-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) 1.41 4.92 -14.07 1 5 0 67 308.284 2 ↓

Analogs

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Popular Name: 3-(2-fluorophenyl)-5-isopropyl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridine 3-(2-fluorophenyl)-5-isopropyl-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) 2.90 8.77 -46.47 1 3 1 30 261.32 2 ↓
Mid Mid (pH 6-8) 2.90 6.38 -10.77 0 3 0 29 260.312 2 ↓

Analogs

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Popular Name: 2-[3-(4-chlorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]acetamide 2-[3-(4-chlorophenyl)-6,7-dihydr…

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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) 1.52 2.69 -12.71 2 5 0 72 291.738 3 ↓
Mid Mid (pH 6-8) 1.52 4.9 -51.67 3 5 1 74 292.746 3 ↓

Analogs

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Popular Name: (2S)-2-[3-(3-fluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propanamide (2S)-2-[3-(3-fluorophenyl)-6,7-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) 1.87 2.52 -12.91 2 5 0 72 289.31 3 ↓
Mid Mid (pH 6-8) 1.87 4.8 -45.16 3 5 1 74 290.318 3 ↓

Analogs

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Popular Name: (2R)-2-[3-(3-fluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propanamide (2R)-2-[3-(3-fluorophenyl)-6,7-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) 1.87 2.66 -15.18 2 5 0 72 289.31 3 ↓
Mid Mid (pH 6-8) 1.87 4.9 -47.43 3 5 1 74 290.318 3 ↓

Analogs

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Popular Name: 2-amino-1-[3-(3-fluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]-2-methyl-propan-1-one 2-amino-1-[3-(3-fluorophenyl)-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) 1.79 4.53 -53.04 3 5 1 74 304.345 2 ↓
Mid Mid (pH 6-8) 1.79 4.27 -12.35 2 5 0 72 303.337 2 ↓

Analogs

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Popular Name: 1-[3-(2-fluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]-2,2,3-trimethyl-but-3-en-1-one 1-[3-(2-fluorophenyl)-6,7-dihydr…

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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) 3.89 8.96 -16.33 0 4 0 46 328.387 3 ↓

Analogs

39364732
39364732
39364733
39364733

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Popular Name: (2S)-2-[3-(3-methoxyphenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propan-1-ol (2S)-2-[3-(3-methoxyphenyl)-6,7-…

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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 4.76 -41.69 2 5 1 60 289.355 4 ↓
Mid Mid (pH 6-8) 1.84 2.52 -12.42 1 5 0 59 288.347 4 ↓

Analogs

39364732
39364732
39364733
39364733

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[3-(3-methoxyphenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propan-1-ol (2R)-2-[3-(3-methoxyphenyl)-6,7-…

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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 4.71 -41.36 2 5 1 60 289.355 4 ↓
Mid Mid (pH 6-8) 1.84 2.52 -12.23 1 5 0 59 288.347 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-fluorophenyl)-5-(3-methylbut-2-enyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridine 3-(3-fluorophenyl)-5-(3-methylbu…

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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) 3.92 10.25 -42.74 1 3 1 30 287.358 3 ↓
Mid Mid (pH 6-8) 3.92 7.98 -8.33 0 3 0 29 286.35 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]ethanol 2-[3-(3,4-difluorophenyl)-6,7-di…

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Activity (Go SEA)

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 5.02 -51.7 2 4 1 51 281.282 3 ↓

Parameters Provided:

ring.id = 50191
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 = 50191 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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