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Analogs

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Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-thienyl)ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-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) 2.23 6.38 -43.76 3 2 1 41 340.291 3 ↓
Mid Mid (pH 6-8) 2.23 6.01 -6.59 2 2 0 39 339.283 3 ↓

Analogs

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Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-thienyl)ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-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) 2.23 6.36 -48.77 3 2 1 41 340.291 3 ↓
Mid Mid (pH 6-8) 2.23 6.02 -7.9 2 2 0 39 339.283 3 ↓

Analogs

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Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-2-(3-methyl-2-thienyl)ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-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) 1.67 6.37 -39 3 2 1 41 275.422 3 ↓
Mid Mid (pH 6-8) 1.67 6.04 -6.29 2 2 0 39 274.414 3 ↓

Analogs

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Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-2-(3-methyl-2-thienyl)ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-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) 1.67 6.22 -37.77 3 2 1 41 275.422 3 ↓
Mid Mid (pH 6-8) 1.67 5.85 -6.18 2 2 0 39 274.414 3 ↓

Analogs

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Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-2-(2-thienyl)ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-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) 1.30 5.65 -40.9 3 2 1 41 261.395 3 ↓
Mid Mid (pH 6-8) 1.30 5.28 -6.93 2 2 0 39 260.387 3 ↓

Analogs

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Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-2-(2-thienyl)ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-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) 1.30 5.63 -44.85 3 2 1 41 261.395 3 ↓
Mid Mid (pH 6-8) 1.30 5.29 -7.96 2 2 0 39 260.387 3 ↓

Analogs

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Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-2-(5-chloro-2-thienyl)ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-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) 2.10 6.28 -43.65 3 2 1 41 295.84 3 ↓
Mid Mid (pH 6-8) 2.10 5.91 -6.6 2 2 0 39 294.832 3 ↓

Analogs

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Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-2-(5-chloro-2-thienyl)ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-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) 2.10 6.25 -48.63 3 2 1 41 295.84 3 ↓
Mid Mid (pH 6-8) 2.10 5.92 -7.86 2 2 0 39 294.832 3 ↓

Analogs

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Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-2-(5-methyl-2-thienyl)ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-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) 1.52 6.44 -40.21 3 2 1 41 275.422 3 ↓
Mid Mid (pH 6-8) 1.52 6.1 -6.48 2 2 0 39 274.414 3 ↓

Analogs

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Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-2-(5-methyl-2-thienyl)ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-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) 1.52 6.47 -37.67 3 2 1 41 275.422 3 ↓
Mid Mid (pH 6-8) 1.52 6.09 -6.34 2 2 0 39 274.414 3 ↓

Analogs

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Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-2-(4-bromo-2-thienyl)ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-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) 2.03 6.26 -44.59 3 2 1 41 340.291 3 ↓
Mid Mid (pH 6-8) 2.03 5.9 -7 2 2 0 39 339.283 3 ↓

Analogs

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Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-2-(4-bromo-2-thienyl)ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-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) 2.03 6.25 -45.28 3 2 1 41 340.291 3 ↓
Mid Mid (pH 6-8) 2.03 5.9 -7.17 2 2 0 39 339.283 3 ↓

Analogs

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Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-thienyl)-N-methyl-ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-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) 4.48 8.1 -38.52 2 2 1 29 354.318 4 ↓
Mid Mid (pH 6-8) 4.48 7.13 -4.81 1 2 0 25 353.31 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-thienyl)-N-methyl-ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-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) 4.48 8.11 -36.03 2 2 1 29 354.318 4 ↓
Mid Mid (pH 6-8) 4.48 7.1 -5.96 1 2 0 25 353.31 4 ↓

Analogs

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Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-N-methyl-2-(3-methyl-2-thienyl)ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-N…

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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) 3.93 7.72 -42.85 2 2 1 29 289.449 4 ↓
Mid Mid (pH 6-8) 3.93 6.86 -6.46 1 2 0 25 288.441 4 ↓

Analogs

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Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-N-methyl-2-(3-methyl-2-thienyl)ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-N…

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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) 3.93 7.97 -33 2 2 1 29 289.449 4 ↓
Mid Mid (pH 6-8) 3.93 6.99 -5.92 1 2 0 25 288.441 4 ↓

Analogs

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Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-N-methyl-2-(2-thienyl)ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-N…

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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) 3.55 7.37 -35.09 2 2 1 29 275.422 4 ↓
Mid Mid (pH 6-8) 3.55 6.4 -5.32 1 2 0 25 274.414 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-N-methyl-2-(2-thienyl)ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-N…

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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) 3.55 7.38 -33.18 2 2 1 29 275.422 4 ↓
Mid Mid (pH 6-8) 3.55 6.37 -6.21 1 2 0 25 274.414 4 ↓

Analogs

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Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-2-(5-chloro-2-thienyl)-N-methyl-ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-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) 4.35 7.99 -38.4 2 2 1 29 309.867 4 ↓
Mid Mid (pH 6-8) 4.35 7.03 -4.82 1 2 0 25 308.859 4 ↓

Analogs

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Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-2-(5-chloro-2-thienyl)-N-methyl-ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-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) 4.35 8.01 -36.01 2 2 1 29 309.867 4 ↓
Mid Mid (pH 6-8) 4.35 7 -5.91 1 2 0 25 308.859 4 ↓

Analogs

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Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-N-methyl-2-(5-methyl-2-thienyl)ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-N…

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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) 3.77 8.05 -42.49 2 2 1 29 289.449 4 ↓
Mid Mid (pH 6-8) 3.77 7.18 -5.98 1 2 0 25 288.441 4 ↓

Analogs

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Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-N-methyl-2-(5-methyl-2-thienyl)ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-N…

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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) 3.77 8.21 -32.96 2 2 1 29 289.449 4 ↓
Mid Mid (pH 6-8) 3.77 7.23 -6.05 1 2 0 25 288.441 4 ↓

Analogs

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Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-2-(4-bromo-2-thienyl)-N-methyl-ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-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) 4.29 7.98 -36.47 2 2 1 29 354.318 4 ↓
Mid Mid (pH 6-8) 4.29 7.01 -5.32 1 2 0 25 353.31 4 ↓

Analogs

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Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-2-(4-bromo-2-thienyl)-N-methyl-ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-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) 4.29 7.99 -35.99 2 2 1 29 354.318 4 ↓
Mid Mid (pH 6-8) 4.29 6.98 -5.73 1 2 0 25 353.31 4 ↓

Analogs

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Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-thienyl)-N-ethyl-ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-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) 4.86 8.92 -36.61 2 2 1 29 368.345 5 ↓
Mid Mid (pH 6-8) 4.86 8.04 -4.73 1 2 0 25 367.337 5 ↓

Analogs

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Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-2-(5-bromo-2-thienyl)-N-ethyl-ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-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) 4.86 8.94 -34.45 2 2 1 29 368.345 5 ↓
Mid Mid (pH 6-8) 4.86 8.01 -5.75 1 2 0 25 367.337 5 ↓

Analogs

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Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methyl-2-thienyl)ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-N…

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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) 4.30 8.62 -41.25 2 2 1 29 303.476 5 ↓
Mid Mid (pH 6-8) 4.30 7.79 -5.77 1 2 0 25 302.468 5 ↓

Analogs

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Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methyl-2-thienyl)ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-N…

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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) 4.30 8.81 -31.35 2 2 1 29 303.476 5 ↓
Mid Mid (pH 6-8) 4.30 7.87 -6.17 1 2 0 25 302.468 5 ↓

Analogs

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Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-N-ethyl-2-(2-thienyl)ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-N…

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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 8.19 -33.23 2 2 1 29 289.449 5 ↓
Mid Mid (pH 6-8) 3.92 7.31 -5.1 1 2 0 25 288.441 5 ↓

Analogs

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Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-N-ethyl-2-(2-thienyl)ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-N…

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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 8.21 -31.6 2 2 1 29 289.449 5 ↓
Mid Mid (pH 6-8) 3.92 7.28 -6.06 1 2 0 25 288.441 5 ↓

Analogs

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Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-2-(5-chloro-2-thienyl)-N-ethyl-ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-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) 4.73 8.82 -36.56 2 2 1 29 323.894 5 ↓
Mid Mid (pH 6-8) 4.73 7.94 -4.59 1 2 0 25 322.886 5 ↓

Analogs

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Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-2-(5-chloro-2-thienyl)-N-ethyl-ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-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) 4.73 8.84 -34.41 2 2 1 29 323.894 5 ↓
Mid Mid (pH 6-8) 4.73 7.9 -5.79 1 2 0 25 322.886 5 ↓

Analogs

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Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-N-ethyl-2-(5-methyl-2-thienyl)ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-N…

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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) 4.15 9.03 -33.11 2 2 1 29 303.476 5 ↓
Mid Mid (pH 6-8) 4.15 8.14 -5.33 1 2 0 25 302.468 5 ↓

Analogs

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Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-N-ethyl-2-(5-methyl-2-thienyl)ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-N…

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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) 4.15 9.04 -31.35 2 2 1 29 303.476 5 ↓
Mid Mid (pH 6-8) 4.15 8.11 -6.19 1 2 0 25 302.468 5 ↓

Analogs

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Popular Name: (1S)-1-(1,3-benzothiazol-2-yl)-2-(4-bromo-2-thienyl)-N-ethyl-ethanamine (1S)-1-(1,3-benzothiazol-2-yl)-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) 4.66 8.8 -34.79 2 2 1 29 368.345 5 ↓
Mid Mid (pH 6-8) 4.66 7.92 -5.13 1 2 0 25 367.337 5 ↓

Analogs

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Popular Name: (1R)-1-(1,3-benzothiazol-2-yl)-2-(4-bromo-2-thienyl)-N-ethyl-ethanamine (1R)-1-(1,3-benzothiazol-2-yl)-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) 4.66 8.82 -34.25 2 2 1 29 368.345 5 ↓
Mid Mid (pH 6-8) 4.66 7.89 -5.63 1 2 0 25 367.337 5 ↓

Parameters Provided:

ring.id = 551430
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 551430 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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