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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

35500891
35500891

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(3-pyridyl)methanamine (1S)-1-(7-bromo-3,4-dihydro-2H-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) 2.55 6.6 -43.78 2 4 1 48 350.236 3 ↓
Mid Mid (pH 6-8) 2.55 5.73 -6.24 1 4 0 43 349.228 3 ↓

Analogs

35500890
35500890

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(3-pyridyl)methanamine (1R)-1-(7-bromo-3,4-dihydro-2H-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) 2.55 6.48 -44.75 2 4 1 48 350.236 3 ↓
Mid Mid (pH 6-8) 2.55 5.59 -7.14 1 4 0 43 349.228 3 ↓

Analogs

35501149
35501149

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(3-pyridyl)methanamine (1S)-1-(7-chloro-3,4-dihydro-2H-…

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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) 2.42 6.55 -44.21 2 4 1 48 305.785 3 ↓
Hi High (pH 8-9.5) 2.42 5.72 -6.24 1 4 0 43 304.777 3 ↓

Analogs

35501148
35501148

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-1-(3-pyridyl)methanamine (1R)-1-(7-chloro-3,4-dihydro-2H-…

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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) 2.42 6.45 -45.12 2 4 1 48 305.785 3 ↓
Hi High (pH 8-9.5) 2.42 5.59 -7.1 1 4 0 43 304.777 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyridyl)methanol (R)-(6-chloro-3,4-dihydro-2H-1,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.20 4.64 -9.8 1 4 0 52 291.734 2 ↓
Lo Low (pH 4.5-6) 2.20 5.09 -40.49 2 4 1 53 292.742 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyridyl)methanol (S)-(6-chloro-3,4-dihydro-2H-1,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.20 4.62 -9.7 1 4 0 52 291.734 2 ↓
Lo Low (pH 4.5-6) 2.20 5.09 -42.27 2 4 1 53 292.742 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(6-methyl-3-pyridyl)methanol (R)-(6-chloro-3,4-dihydro-2H-1,5…

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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) 2.26 5.26 -10.02 1 4 0 52 305.761 2 ↓
Lo Low (pH 4.5-6) 2.26 5.68 -37.68 2 4 1 53 306.769 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(6-methyl-3-pyridyl)methanol (S)-(6-chloro-3,4-dihydro-2H-1,5…

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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) 2.26 5.24 -9.84 1 4 0 52 305.761 2 ↓
Lo Low (pH 4.5-6) 2.26 5.67 -39.31 2 4 1 53 306.769 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-fluoro-3-pyridyl)methanol (S)-(9-chloro-3,4-dihydro-2H-1,5…

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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) 2.51 4.7 -9.45 1 4 0 52 309.724 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-fluoro-3-pyridyl)methanol (R)-(9-chloro-3,4-dihydro-2H-1,5…

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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) 2.51 4.7 -9.15 1 4 0 52 309.724 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(6-methyl-3-pyridyl)methanol (R)-3,4-dihydro-2H-1,5-benzodiox…

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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) 1.45 4.72 -9.84 1 4 0 52 271.316 2 ↓
Lo Low (pH 4.5-6) 1.45 5.14 -39.09 2 4 1 53 272.324 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(6-methyl-3-pyridyl)methanol (S)-3,4-dihydro-2H-1,5-benzodiox…

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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) 1.45 4.7 -9.85 1 4 0 52 271.316 2 ↓
Lo Low (pH 4.5-6) 1.45 5.13 -37.8 2 4 1 53 272.324 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-fluoro-3-pyridyl)methanol (S)-3,4-dihydro-2H-1,5-benzodiox…

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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) 1.71 4.16 -9.67 1 4 0 52 275.279 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-fluoro-3-pyridyl)methanol (R)-3,4-dihydro-2H-1,5-benzodiox…

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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) 1.71 4.17 -9.41 1 4 0 52 275.279 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyridyl)methanol (R)-(6-bromo-3,4-dihydro-2H-1,5-…

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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) 2.33 4.76 -9.66 1 4 0 52 336.185 2 ↓
Lo Low (pH 4.5-6) 2.33 5.21 -40.18 2 4 1 53 337.193 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyridyl)methanol (S)-(6-bromo-3,4-dihydro-2H-1,5-…

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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) 2.33 4.76 -9.53 1 4 0 52 336.185 2 ↓
Lo Low (pH 4.5-6) 2.33 5.22 -41.88 2 4 1 53 337.193 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(6-methyl-3-pyridyl)methanol (R)-(6-bromo-3,4-dihydro-2H-1,5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.39 5.37 -9.86 1 4 0 52 350.212 2 ↓
Lo Low (pH 4.5-6) 2.39 5.8 -37.35 2 4 1 53 351.22 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(6-methyl-3-pyridyl)methanol (S)-(6-bromo-3,4-dihydro-2H-1,5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.39 5.36 -9.71 1 4 0 52 350.212 2 ↓
Lo Low (pH 4.5-6) 2.39 5.78 -38.98 2 4 1 53 351.22 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-fluoro-3-pyridyl)methanol (S)-(9-bromo-3,4-dihydro-2H-1,5-…

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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) 2.64 4.8 -9.32 1 4 0 52 354.175 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-fluoro-3-pyridyl)methanol (R)-(9-bromo-3,4-dihydro-2H-1,5-…

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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) 2.64 4.82 -9.02 1 4 0 52 354.175 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(2-amino-3-pyridyl)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanol (R)-(2-amino-3-pyridyl)-(6-chlor…

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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 4.08 -37.89 4 5 1 79 307.757 2 ↓
Mid Mid (pH 6-8) 1.98 3.6 -10 3 5 0 78 306.749 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2-amino-3-pyridyl)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanol (S)-(2-amino-3-pyridyl)-(6-chlor…

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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 4.06 -39.74 4 5 1 79 307.757 2 ↓
Mid Mid (pH 6-8) 1.98 3.59 -9.61 3 5 0 78 306.749 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(4-amino-3-pyridyl)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanol (R)-(4-amino-3-pyridyl)-(6-chlor…

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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) 1.61 3.16 -38.86 4 5 1 79 307.757 2 ↓
Hi High (pH 8-9.5) 1.61 2.71 -10.04 3 5 0 78 306.749 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(4-amino-3-pyridyl)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanol (S)-(4-amino-3-pyridyl)-(6-chlor…

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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) 1.61 3.15 -40.36 4 5 1 79 307.757 2 ↓
Hi High (pH 8-9.5) 1.61 2.69 -9.96 3 5 0 78 306.749 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(2-amino-3-pyridyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (R)-(2-amino-3-pyridyl)-(3,4-dih…

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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) 1.17 3.55 -38.69 4 5 1 79 273.312 2 ↓
Mid Mid (pH 6-8) 1.17 3.07 -10.12 3 5 0 78 272.304 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2-amino-3-pyridyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (S)-(2-amino-3-pyridyl)-(3,4-dih…

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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) 1.17 3.52 -36.92 4 5 1 79 273.312 2 ↓
Mid Mid (pH 6-8) 1.17 3.04 -10.48 3 5 0 78 272.304 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(4-amino-3-pyridyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (S)-(4-amino-3-pyridyl)-(3,4-dih…

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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) 0.81 2.59 -38.84 4 5 1 79 273.312 2 ↓
Hi High (pH 8-9.5) 0.81 2.13 -9.98 3 5 0 78 272.304 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(4-amino-3-pyridyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (R)-(4-amino-3-pyridyl)-(3,4-dih…

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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) 0.81 2.62 -40.15 4 5 1 79 273.312 2 ↓
Hi High (pH 8-9.5) 0.81 2.15 -9.96 3 5 0 78 272.304 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(2-amino-3-pyridyl)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanol (R)-(2-amino-3-pyridyl)-(6-bromo…

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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) 2.11 4.2 -37.7 4 5 1 79 352.208 2 ↓
Mid Mid (pH 6-8) 2.11 3.73 -9.88 3 5 0 78 351.2 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2-amino-3-pyridyl)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanol (S)-(2-amino-3-pyridyl)-(6-bromo…

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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) 2.11 4.18 -39.51 4 5 1 79 352.208 2 ↓
Mid Mid (pH 6-8) 2.11 3.71 -9.44 3 5 0 78 351.2 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(4-amino-3-pyridyl)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanol (R)-(4-amino-3-pyridyl)-(6-bromo…

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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) 1.75 3.27 -38.61 4 5 1 79 352.208 2 ↓
Hi High (pH 8-9.5) 1.75 2.82 -9.89 3 5 0 78 351.2 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(4-amino-3-pyridyl)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanol (S)-(4-amino-3-pyridyl)-(6-bromo…

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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) 1.75 3.25 -40.06 4 5 1 79 352.208 2 ↓
Hi High (pH 8-9.5) 1.75 2.79 -9.83 3 5 0 78 351.2 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyridyl)methanamine (S)-(7-chloro-3,4-dihydro-2H-1,5…

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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) 2.05 4.72 -50.67 3 4 1 59 291.758 2 ↓
Hi High (pH 8-9.5) 2.05 4.4 -6.99 2 4 0 57 290.75 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyridyl)methanamine (R)-(7-chloro-3,4-dihydro-2H-1,5…

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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) 2.05 4.77 -51.58 3 4 1 59 291.758 2 ↓
Hi High (pH 8-9.5) 2.05 4.43 -7.23 2 4 0 57 290.75 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromo-3-pyridyl)methanamine (S)-(7-bromo-3,4-dihydro-2H-1,5-…

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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) 3.13 5.37 -53.67 3 4 1 59 415.105 2 ↓
Mid Mid (pH 6-8) 3.13 5.05 -6.33 2 4 0 57 414.097 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromo-3-pyridyl)methanamine (R)-(7-bromo-3,4-dihydro-2H-1,5-…

Find On: PubMed — Wikipedia — Google

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) 3.13 5.4 -54.38 3 4 1 59 415.105 2 ↓
Mid Mid (pH 6-8) 3.13 5.06 -6.79 2 4 0 57 414.097 2 ↓

Parameters Provided:

ring.id = 18224
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 = 18224 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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