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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (6S)-6-methyl-6-phenyl-1,4-oxazepane (6S)-6-methyl-6-phenyl-1,4-oxaze…

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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) 1.81 4.86 -41.06 2 2 1 26 192.282 1 ↓
Hi High (pH 8-9.5) 1.81 3.53 -2.33 1 2 0 21 191.274 1 ↓

Analogs

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Popular Name: (6R)-6-methyl-6-phenyl-1,4-oxazepane (6R)-6-methyl-6-phenyl-1,4-oxaze…

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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) 1.81 4.86 -41.01 2 2 1 26 192.282 1 ↓
Hi High (pH 8-9.5) 1.81 3.73 -2.48 1 2 0 21 191.274 1 ↓

Analogs

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Popular Name: (6R)-4-(4-cyclopentylpyrimidin-2-yl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane (6R)-4-(4-cyclopentylpyrimidin-2…

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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 8.19 -36 2 6 1 64 319.429 2 ↓
Mid Mid (pH 6-8) 1.78 7.13 -7.03 1 6 0 60 318.421 2 ↓

Analogs

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Popular Name: (6S)-4-(4-cyclopentylpyrimidin-2-yl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane (6S)-4-(4-cyclopentylpyrimidin-2…

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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 8.59 -42.91 2 6 1 64 319.429 2 ↓
Mid Mid (pH 6-8) 1.78 7.2 -5.84 1 6 0 60 318.421 2 ↓

Analogs

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Popular Name: (6R)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane (6R)-4-[4-(3,3,3-trifluoropropyl…

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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) 1.77 7.67 -37.82 2 6 1 64 347.361 4 ↓
Mid Mid (pH 6-8) 1.77 6.61 -7.85 1 6 0 60 346.353 4 ↓

Analogs

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Popular Name: (6S)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane (6S)-4-[4-(3,3,3-trifluoropropyl…

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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) 1.77 8.06 -44.14 2 6 1 64 347.361 4 ↓
Mid Mid (pH 6-8) 1.77 6.67 -6.66 1 6 0 60 346.353 4 ↓

Analogs

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Popular Name: (6R)-6-[(3-fluoro-4-methoxy-phenyl)methyl]-1,4-oxazepane (6R)-6-[(3-fluoro-4-methoxy-phen…

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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) 1.92 4.4 -48.06 2 3 1 35 240.298 3 ↓
Hi High (pH 8-9.5) 1.92 3.2 -7.87 1 3 0 30 239.29 3 ↓

Analogs

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Popular Name: (6S)-6-[(3-fluoro-4-methoxy-phenyl)methyl]-1,4-oxazepane (6S)-6-[(3-fluoro-4-methoxy-phen…

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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) 1.92 4.49 -48.08 2 3 1 35 240.298 3 ↓
Hi High (pH 8-9.5) 1.92 3.11 -7.19 1 3 0 30 239.29 3 ↓

Analogs

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Popular Name: N-methyl-5-(1,4-oxazepan-4-ylmethyl)-N-phenethyl-imidazo[2,1-b]thiazole-6-carboxamide N-methyl-5-(1,4-oxazepan-4-ylmet…

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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) 2.68 9.71 -11.31 0 6 0 50 398.532 6 ↓
Mid Mid (pH 6-8) 2.68 11.79 -36.58 1 6 1 51 399.54 6 ↓

Analogs

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Popular Name: (6R)-6-(3,4-dichlorophenyl)-1,4-oxazepane (6R)-6-(3,4-dichlorophenyl)-1,4-…

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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) 2.94 5.28 -44.42 2 2 1 26 247.145 1 ↓
Hi High (pH 8-9.5) 2.94 4.08 -3.54 1 2 0 21 246.137 1 ↓

Analogs

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Popular Name: (6S)-6-(3,4-dichlorophenyl)-1,4-oxazepane (6S)-6-(3,4-dichlorophenyl)-1,4-…

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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) 2.94 5.43 -45.95 2 2 1 26 247.145 1 ↓
Hi High (pH 8-9.5) 2.94 4.04 -3.05 1 2 0 21 246.137 1 ↓

Analogs

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Popular Name: (6R)-6-(4-bromophenyl)-1,4-oxazepane (6R)-6-(4-bromophenyl)-1,4-oxaze…

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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 4.93 -42.41 2 2 1 26 257.151 1 ↓
Hi High (pH 8-9.5) 2.47 3.73 -3.19 1 2 0 21 256.143 1 ↓

Analogs

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Popular Name: (6S)-6-(4-bromophenyl)-1,4-oxazepane (6S)-6-(4-bromophenyl)-1,4-oxaze…

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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 5.09 -44.06 2 2 1 26 257.151 1 ↓
Hi High (pH 8-9.5) 2.47 3.7 -2.53 1 2 0 21 256.143 1 ↓

Analogs

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Popular Name: (6S)-6-(3,4-dichlorophenyl)-6-methyl-1,4-oxazepane (6S)-6-(3,4-dichlorophenyl)-6-me…

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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 5.83 -44.86 2 2 1 26 261.172 1 ↓
Hi High (pH 8-9.5) 3.10 4.49 -2.89 1 2 0 21 260.164 1 ↓

Analogs

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Popular Name: (6R)-6-(3,4-dichlorophenyl)-6-methyl-1,4-oxazepane (6R)-6-(3,4-dichlorophenyl)-6-me…

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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 5.83 -44.84 2 2 1 26 261.172 1 ↓
Hi High (pH 8-9.5) 3.10 4.7 -2.98 1 2 0 21 260.164 1 ↓

Analogs

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Popular Name: 4-[[2-(2-fluoro-4-methoxy-phenyl)-5-methyl-oxazol-4-yl]methyl]-1,4-oxazepane 4-[[2-(2-fluoro-4-methoxy-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) 2.67 5.59 -40.03 1 5 1 49 321.372 4 ↓
Mid Mid (pH 6-8) 2.67 3.61 -8.99 0 5 0 48 320.364 4 ↓

Analogs

12208652
12208652

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Popular Name: (3R)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one (3R)-1-[(2,3-difluorophenyl)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) 1.27 -0.57 -30.34 2 5 1 54 355.405 4 ↓

Analogs

12208646
12208646

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Popular Name: (3S)-1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one (3S)-1-[(2,3-difluorophenyl)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) 1.27 -0.72 -31.36 2 5 1 54 355.405 4 ↓

Analogs

36533257
36533257

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Popular Name: 4-Boc-6-Amino-1,4-oxazepane 4-Boc-6-Amino-1,4-oxazepane

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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) 0.09 1.41 -46.24 3 5 1 66 217.289 2 ↓
Hi High (pH 8-9.5) 4.39 6.81 -6.75 2 4 0 58 391.298 6 ↓
Hi High (pH 8-9.5) 0.09 1.09 -6.74 2 5 0 65 216.281 2 ↓

Analogs

36533255
36533255

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Popular Name: 4-Boc-6-Amino-1,4-oxazepane 4-Boc-6-Amino-1,4-oxazepane

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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) 0.09 1.45 -46.24 3 5 1 66 217.289 2 ↓
Hi High (pH 8-9.5) 4.39 6.82 -6.89 2 4 0 58 391.298 6 ↓
Hi High (pH 8-9.5) 0.09 1.12 -8.47 2 5 0 65 216.281 2 ↓

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) 1.10 4.89 -44.38 2 5 1 52 259.37 7 ↓
Hi High (pH 8-9.5) 1.10 2.98 -6.94 1 5 0 51 258.362 7 ↓

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) 1.10 5.01 -38.03 2 5 1 52 259.37 7 ↓
Hi High (pH 8-9.5) 1.10 3.03 -4.82 1 5 0 51 258.362 7 ↓

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) 1.48 5.84 -44.05 2 5 1 52 273.397 8 ↓
Hi High (pH 8-9.5) 1.48 3.93 -6.9 1 5 0 51 272.389 8 ↓

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) 1.48 5.86 -39.44 2 5 1 52 273.397 8 ↓
Hi High (pH 8-9.5) 1.48 3.96 -4.98 1 5 0 51 272.389 8 ↓

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) 1.98 6.6 -44.31 2 5 1 52 287.424 9 ↓
Hi High (pH 8-9.5) 1.98 4.69 -6.71 1 5 0 51 286.416 9 ↓

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) 1.98 6.61 -39.57 2 5 1 52 287.424 9 ↓
Hi High (pH 8-9.5) 1.98 4.71 -4.86 1 5 0 51 286.416 9 ↓

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) 1.78 6.55 -45.44 2 5 1 52 287.424 8 ↓
Hi High (pH 8-9.5) 1.78 4.55 -6.78 1 5 0 51 286.416 8 ↓

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) 1.78 6.47 -38.91 2 5 1 52 287.424 8 ↓
Hi High (pH 8-9.5) 1.78 4.64 -4.5 1 5 0 51 286.416 8 ↓

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) 1.47 6.15 -39.84 2 5 1 52 285.408 8 ↓
Hi High (pH 8-9.5) 1.47 4.24 -4.9 1 5 0 51 284.4 8 ↓

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) 1.47 6.07 -44.23 2 5 1 52 285.408 8 ↓
Hi High (pH 8-9.5) 1.47 4.15 -6.16 1 5 0 51 284.4 8 ↓

Analogs

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Popular Name: (2S)-2-amino-4-[(2R)-2-methyl-1,4-oxazepan-4-yl]butanamide (2S)-2-amino-4-[(2R)-2-methyl-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) -0.75 -0.57 -45.47 5 5 1 83 216.305 4 ↓
Hi High (pH 8-9.5) -0.75 -2.46 -8.56 4 5 0 82 215.297 4 ↓
Lo Low (pH 4.5-6) -0.75 -0.23 -120.74 6 5 2 84 217.313 4 ↓

Analogs

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Popular Name: (2S)-2-amino-4-[(2S)-2-methyl-1,4-oxazepan-4-yl]butanamide (2S)-2-amino-4-[(2S)-2-methyl-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) -0.75 -1.19 -47.7 5 5 1 83 216.305 4 ↓
Hi High (pH 8-9.5) -0.75 -3.15 -9.32 4 5 0 82 215.297 4 ↓
Lo Low (pH 4.5-6) -0.75 -0.85 -123.63 6 5 2 84 217.313 4 ↓

Analogs

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Popular Name: (2S)-2-(methylamino)-4-[(2R)-2-methyl-1,4-oxazepan-4-yl]butanamide (2S)-2-(methylamino)-4-[(2R)-2-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) 0.16 0.52 -42.96 4 5 1 69 230.332 5 ↓
Hi High (pH 8-9.5) 0.16 -1.37 -7.25 3 5 0 68 229.324 5 ↓
Lo Low (pH 4.5-6) 0.16 1.61 -117.05 5 5 2 73 231.34 5 ↓

Analogs

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Popular Name: (2S)-2-(methylamino)-4-[(2S)-2-methyl-1,4-oxazepan-4-yl]butanamide (2S)-2-(methylamino)-4-[(2S)-2-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) 0.16 -0.1 -44.98 4 5 1 69 230.332 5 ↓
Hi High (pH 8-9.5) 0.16 -2.06 -7.87 3 5 0 68 229.324 5 ↓
Lo Low (pH 4.5-6) 0.16 1.01 -119.92 5 5 2 73 231.34 5 ↓

Analogs

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Popular Name: (2S)-2-(ethylamino)-4-[(2R)-2-methyl-1,4-oxazepan-4-yl]butanamide (2S)-2-(ethylamino)-4-[(2R)-2-me…

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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 0.96 -48.29 4 5 1 69 244.359 6 ↓
Hi High (pH 8-9.5) 0.53 -0.94 -9.58 3 5 0 68 243.351 6 ↓
Lo Low (pH 4.5-6) 0.53 2.09 -116.87 5 5 2 73 245.367 6 ↓

Analogs

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Popular Name: (2R)-2-(ethylamino)-4-[(2R)-2-methyl-1,4-oxazepan-4-yl]butanamide (2R)-2-(ethylamino)-4-[(2R)-2-me…

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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 1.01 -44.21 4 5 1 69 244.359 6 ↓
Hi High (pH 8-9.5) 0.53 -0.9 -7.61 3 5 0 68 243.351 6 ↓
Lo Low (pH 4.5-6) 0.53 2.05 -116.44 5 5 2 73 245.367 6 ↓

Analogs

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Popular Name: (2S)-4-[(2R)-2-methyl-1,4-oxazepan-4-yl]-2-(propylamino)butanamide (2S)-4-[(2R)-2-methyl-1,4-oxazep…

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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) 1.04 1.72 -48.44 4 5 1 69 258.386 7 ↓
Hi High (pH 8-9.5) 1.04 -0.18 -9.5 3 5 0 68 257.378 7 ↓
Lo Low (pH 4.5-6) 1.04 2.85 -118.8 5 5 2 73 259.394 7 ↓

Analogs

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Popular Name: (2R)-4-[(2R)-2-methyl-1,4-oxazepan-4-yl]-2-(propylamino)butanamide (2R)-4-[(2R)-2-methyl-1,4-oxazep…

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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) 1.04 1.77 -44.37 4 5 1 69 258.386 7 ↓
Hi High (pH 8-9.5) 1.04 -0.15 -7.55 3 5 0 68 257.378 7 ↓
Lo Low (pH 4.5-6) 1.04 2.81 -118.37 5 5 2 73 259.394 7 ↓

Analogs

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Popular Name: (2S)-2-(isopropylamino)-4-[(2R)-2-methyl-1,4-oxazepan-4-yl]butanamide (2S)-2-(isopropylamino)-4-[(2R)-…

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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) 0.83 2.02 -42.58 4 5 1 69 258.386 6 ↓
Hi High (pH 8-9.5) 0.83 0.17 -6.78 3 5 0 68 257.378 6 ↓
Lo Low (pH 4.5-6) 0.83 2.96 -115.63 5 5 2 73 259.394 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(isopropylamino)-4-[(2S)-2-methyl-1,4-oxazepan-4-yl]butanamide (2S)-2-(isopropylamino)-4-[(2S)-…

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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) 0.83 1.4 -44.66 4 5 1 69 258.386 6 ↓
Hi High (pH 8-9.5) 0.83 -0.52 -7.37 3 5 0 68 257.378 6 ↓
Lo Low (pH 4.5-6) 0.83 2.34 -118.57 5 5 2 73 259.394 6 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(2R)-2-methyl-1,4-oxazepan-4-yl]butanamide (2S)-2-(cyclopropylamino)-4-[(2R…

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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) 0.52 2.2 -43.19 4 5 1 69 256.37 6 ↓
Hi High (pH 8-9.5) 0.52 0.3 -6.98 3 5 0 68 255.362 6 ↓
Lo Low (pH 4.5-6) 0.52 3.11 -116.79 5 5 2 73 257.378 6 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(2S)-2-methyl-1,4-oxazepan-4-yl]butanamide (2S)-2-(cyclopropylamino)-4-[(2S…

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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) 0.52 1.57 -45.22 4 5 1 69 256.37 6 ↓
Hi High (pH 8-9.5) 0.52 -0.38 -7.62 3 5 0 68 255.362 6 ↓
Lo Low (pH 4.5-6) 0.52 2.49 -119.81 5 5 2 73 257.378 6 ↓

Analogs

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Popular Name: (2S)-2-(methylamino)-4-[(2R)-2-methyl-1,4-oxazepan-4-yl]butanoic (2S)-2-(methylamino)-4-[(2R)-2-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) -1.34 3.55 -36.77 2 5 0 69 230.308 5 ↓
Mid Mid (pH 6-8) -1.34 5.48 -82.39 3 5 1 70 231.316 5 ↓
Mid Mid (pH 6-8) -1.34 4.34 -48.81 2 5 0 66 230.308 5 ↓

Analogs

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Popular Name: (2S)-2-(methylamino)-4-[(2S)-2-methyl-1,4-oxazepan-4-yl]butanoic (2S)-2-(methylamino)-4-[(2S)-2-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) -1.34 2.86 -37.31 2 5 0 69 230.308 5 ↓
Mid Mid (pH 6-8) -1.34 4.86 -84.79 3 5 1 70 231.316 5 ↓
Mid Mid (pH 6-8) -1.34 3.72 -50.44 2 5 0 66 230.308 5 ↓

Analogs

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Popular Name: (2S)-2-(ethylamino)-4-[(2R)-2-methyl-1,4-oxazepan-4-yl]butanoic (2S)-2-(ethylamino)-4-[(2R)-2-me…

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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) -0.97 3.95 -34.52 2 5 0 69 244.335 6 ↓
Mid Mid (pH 6-8) -0.97 4.82 -57.11 2 5 0 66 244.335 6 ↓
Mid Mid (pH 6-8) -0.97 5.94 -81.87 3 5 1 70 245.343 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(ethylamino)-4-[(2R)-2-methyl-1,4-oxazepan-4-yl]butanoic (2R)-2-(ethylamino)-4-[(2R)-2-me…

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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) -0.97 4.01 -34.66 2 5 0 69 244.335 6 ↓
Mid Mid (pH 6-8) -0.97 4.83 -50.13 2 5 0 66 244.335 6 ↓
Mid Mid (pH 6-8) -0.97 5.87 -79.34 3 5 1 70 245.343 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(2R)-2-methyl-1,4-oxazepan-4-yl]-2-(propylamino)butanoic (2S)-4-[(2R)-2-methyl-1,4-oxazep…

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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 4.72 -34.59 2 5 0 69 258.362 7 ↓
Mid Mid (pH 6-8) -0.47 5.58 -57.24 2 5 0 66 258.362 7 ↓
Mid Mid (pH 6-8) -0.47 6.62 -81.43 3 5 1 70 259.37 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[(2R)-2-methyl-1,4-oxazepan-4-yl]-2-(propylamino)butanoic (2R)-4-[(2R)-2-methyl-1,4-oxazep…

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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 4.77 -34.75 2 5 0 69 258.362 7 ↓
Mid Mid (pH 6-8) -0.47 5.6 -50.28 2 5 0 66 258.362 7 ↓
Mid Mid (pH 6-8) -0.47 6.68 -80.96 3 5 1 70 259.37 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(isopropylamino)-4-[(2R)-2-methyl-1,4-oxazepan-4-yl]butanoic (2S)-2-(isopropylamino)-4-[(2R)-…

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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) -0.67 4.81 -34.7 2 5 0 69 258.362 6 ↓
Mid Mid (pH 6-8) -0.67 6.82 -79.7 3 5 1 70 259.37 6 ↓
Mid Mid (pH 6-8) -0.67 5.79 -47.65 2 5 0 66 258.362 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(isopropylamino)-4-[(2S)-2-methyl-1,4-oxazepan-4-yl]butanoic (2S)-2-(isopropylamino)-4-[(2S)-…

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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) -0.67 4.13 -35.44 2 5 0 69 258.362 6 ↓
Mid Mid (pH 6-8) -0.67 5.17 -49.22 2 5 0 66 258.362 6 ↓
Mid Mid (pH 6-8) -0.67 6.19 -82.2 3 5 1 70 259.37 6 ↓

Parameters Provided:

ring.id = 25510
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 = 25510 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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