UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(3-pyridylmethyl)-2-(2,4,6-trichlorophenoxy)ethanamine N-(3-pyridylmethyl)-2-(2,4,6-tri…

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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) 3.83 6.49 -5.65 1 3 0 34 331.63 6 ↓
Mid Mid (pH 6-8) 3.83 7.9 -44.04 2 3 1 39 332.638 6 ↓

Analogs

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Popular Name: 2-[2-[(E)-prop-1-enyl]phenoxy]-N-(3-pyridylmethyl)ethanamine 2-[2-[(E)-prop-1-enyl]phenoxy]-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) 2.82 8.18 -47.04 2 3 1 39 269.368 7 ↓
Mid Mid (pH 6-8) 2.82 6.83 -6.49 1 3 0 34 268.36 7 ↓

Analogs

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Popular Name: N-(3-pyridylmethyl)-2-[2-(trifluoromethyl)phenoxy]ethanamine N-(3-pyridylmethyl)-2-[2-(triflu…

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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) 2.79 7.24 -47.01 2 3 1 39 297.3 7 ↓
Mid Mid (pH 6-8) 2.79 5.89 -7.73 1 3 0 34 296.292 7 ↓

Analogs

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Popular Name: 2-(2,4-difluorophenoxy)-N-(3-pyridylmethyl)ethanamine 2-(2,4-difluorophenoxy)-N-(3-pyr…

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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 6.28 -51.05 2 3 1 39 265.283 6 ↓
Mid Mid (pH 6-8) 2.20 4.87 -9.75 1 3 0 34 264.275 6 ↓

Analogs

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Popular Name: 2-(4-chloro-2,6-dimethyl-phenoxy)-N-(3-pyridylmethyl)ethanamine 2-(4-chloro-2,6-dimethyl-phenoxy…

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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) 3.37 8.08 -48.7 2 3 1 39 291.802 6 ↓
Mid Mid (pH 6-8) 3.37 6.73 -5.09 1 3 0 34 290.794 6 ↓

Analogs

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Popular Name: 2-(2-bromo-4-fluoro-phenoxy)-N-(3-pyridylmethyl)ethanamine 2-(2-bromo-4-fluoro-phenoxy)-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) 2.84 6.88 -50.64 2 3 1 39 326.189 6 ↓
Mid Mid (pH 6-8) 2.84 5.47 -8.57 1 3 0 34 325.181 6 ↓

Analogs

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Popular Name: 3-pyridinemethanamine, N-[2-[2-(1-methylpropyl)phenoxy]ethyl]- 3-pyridinemethanamine, N-[2-[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) 3.28 8.81 -46.64 2 3 1 39 285.411 8 ↓
Mid Mid (pH 6-8) 3.28 7.46 -5.68 1 3 0 34 284.403 8 ↓

Analogs

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Popular Name: 3-pyridinemethanamine, N-[2-[2-(1-methylpropyl)phenoxy]ethyl]- 3-pyridinemethanamine, N-[2-[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) 3.28 8.81 -46.68 2 3 1 39 285.411 8 ↓
Mid Mid (pH 6-8) 3.28 7.46 -5.69 1 3 0 34 284.403 8 ↓

Analogs

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Popular Name: N-(3-pyridylmethyl)-2-(2,4,5-trichlorophenoxy)ethanamine N-(3-pyridylmethyl)-2-(2,4,5-tri…

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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) 3.83 6.26 -7.1 1 3 0 34 331.63 6 ↓
Mid Mid (pH 6-8) 3.83 7.66 -50.24 2 3 1 39 332.638 6 ↓

Analogs

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Popular Name: 2-(2-propoxyphenoxy)-N-(3-pyridylmethyl)ethanamine 2-(2-propoxyphenoxy)-N-(3-pyridy…

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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) 2.43 7.75 -45.15 2 4 1 48 287.383 9 ↓
Mid Mid (pH 6-8) 2.43 6.4 -7.87 1 4 0 43 286.375 9 ↓

Analogs

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Popular Name: 2-(2,6-dibromophenoxy)-N-(3-pyridylmethyl)ethanamine 2-(2,6-dibromophenoxy)-N-(3-pyri…

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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) 3.46 7.62 -41.65 2 3 1 39 387.095 6 ↓
Mid Mid (pH 6-8) 3.46 6.26 -6.03 1 3 0 34 386.087 6 ↓

Analogs

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Popular Name: 2-(2-bromo-4-methyl-phenoxy)-N-(3-pyridylmethyl)ethanamine 2-(2-bromo-4-methyl-phenoxy)-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) 3.13 7.49 -46.04 2 3 1 39 322.226 6 ↓
Mid Mid (pH 6-8) 3.13 6.14 -6.46 1 3 0 34 321.218 6 ↓

Analogs

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Popular Name: 2-(4-bromo-2-chloro-phenoxy)-N-(3-pyridylmethyl)ethanamine 2-(4-bromo-2-chloro-phenoxy)-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) 3.36 7.31 -49.88 2 3 1 39 342.644 6 ↓
Mid Mid (pH 6-8) 3.36 5.9 -8.12 1 3 0 34 341.636 6 ↓

Analogs

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Popular Name: N-(3-pyridylmethyl)-2-(2,3,5-trimethylphenoxy)ethanamine N-(3-pyridylmethyl)-2-(2,3,5-tri…

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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) 3.14 8.08 -46.41 2 3 1 39 271.384 6 ↓
Mid Mid (pH 6-8) 3.14 6.74 -6.38 1 3 0 34 270.376 6 ↓

Analogs

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Popular Name: 2-(4-bromo-2-fluoro-phenoxy)-N-(3-pyridylmethyl)ethanamine 2-(4-bromo-2-fluoro-phenoxy)-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) 2.84 6.84 -50.47 2 3 1 39 326.189 6 ↓
Mid Mid (pH 6-8) 2.84 5.43 -9.33 1 3 0 34 325.181 6 ↓

Analogs

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Popular Name: 2-(4-chloro-3-ethyl-phenoxy)-N-(3-pyridylmethyl)ethanamine 2-(4-chloro-3-ethyl-phenoxy)-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) 3.46 7.94 -48.74 2 3 1 39 291.802 7 ↓
Mid Mid (pH 6-8) 3.46 6.59 -5.8 1 3 0 34 290.794 7 ↓

Analogs

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Popular Name: 2-(3-chloro-4-fluoro-phenoxy)-N-(3-pyridylmethyl)ethanamine 2-(3-chloro-4-fluoro-phenoxy)-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) 2.71 6.71 -53.23 2 3 1 39 281.738 6 ↓
Mid Mid (pH 6-8) 2.71 5.3 -8.61 1 3 0 34 280.73 6 ↓

Analogs

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Popular Name: 2-(2,4-dibromophenoxy)-N-(3-pyridylmethyl)ethanamine 2-(2,4-dibromophenoxy)-N-(3-pyri…

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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) 3.49 7.42 -49.91 2 3 1 39 387.095 6 ↓
Mid Mid (pH 6-8) 3.49 6.03 -8.03 1 3 0 34 386.087 6 ↓

Analogs

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Popular Name: 2-(3,4-difluorophenoxy)-N-(3-pyridylmethyl)ethanamine 2-(3,4-difluorophenoxy)-N-(3-pyr…

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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 6.26 -54.59 2 3 1 39 265.283 6 ↓
Mid Mid (pH 6-8) 2.20 4.85 -9.55 1 3 0 34 264.275 6 ↓

Analogs

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Popular Name: 2-[4-(2-methoxyethyl)phenoxy]-N-(3-pyridylmethyl)ethanamine 2-[4-(2-methoxyethyl)phenoxy]-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) 2.10 6.66 -47.56 2 4 1 48 287.383 9 ↓
Mid Mid (pH 6-8) 2.10 5.31 -6.65 1 4 0 43 286.375 9 ↓

Analogs

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Popular Name: 2-(3-isopropyl-5-methyl-phenoxy)-N-(3-pyridylmethyl)ethanamine 2-(3-isopropyl-5-methyl-phenoxy)…

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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) 3.83 8.72 -45.86 2 3 1 39 285.411 7 ↓
Mid Mid (pH 6-8) 3.83 7.37 -5.95 1 3 0 34 284.403 7 ↓

Analogs

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Popular Name: 2-(4-bromo-2-chloro-6-methyl-phenoxy)-N-(3-pyridylmethyl)ethanamine 2-(4-bromo-2-chloro-6-methyl-phe…

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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 8.09 -47.71 2 3 1 39 356.671 6 ↓
Mid Mid (pH 6-8) 3.73 6.73 -4.63 1 3 0 34 355.663 6 ↓

Analogs

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Popular Name: 2-(5-isopropyl-2-methyl-phenoxy)-N-(3-pyridylmethyl)ethanamine 2-(5-isopropyl-2-methyl-phenoxy)…

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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) 3.83 8.8 -46.32 2 3 1 39 285.411 7 ↓
Mid Mid (pH 6-8) 3.83 7.46 -5.81 1 3 0 34 284.403 7 ↓

Analogs

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Popular Name: 2-(2-allylphenoxy)-N-(3-pyridylmethyl)ethanamine 2-(2-allylphenoxy)-N-(3-pyridylm…

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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) 2.72 8.2 -46.9 2 3 1 39 269.368 8 ↓
Mid Mid (pH 6-8) 2.72 6.86 -5.76 1 3 0 34 268.36 8 ↓

Analogs

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Popular Name: 2-(4-methylsulfonylphenoxy)-N-(3-pyridylmethyl)ethanamine 2-(4-methylsulfonylphenoxy)-N-(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) 0.81 3.69 -57.78 2 5 1 73 307.395 7 ↓
Mid Mid (pH 6-8) 0.81 2.34 -13.9 1 5 0 68 306.387 7 ↓

Analogs

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Popular Name: 2-(3-methylsulfonylphenoxy)-N-(3-pyridylmethyl)ethanamine 2-(3-methylsulfonylphenoxy)-N-(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) 0.79 3.69 -56.35 2 5 1 73 307.395 7 ↓
Mid Mid (pH 6-8) 0.79 2.34 -14.85 1 5 0 68 306.387 7 ↓

Analogs

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Popular Name: 2-(4-propylphenoxy)-N-(3-pyridylmethyl)ethanamine 2-(4-propylphenoxy)-N-(3-pyridyl…

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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) 3.25 8.37 -45.54 2 3 1 39 271.384 8 ↓
Mid Mid (pH 6-8) 3.25 7.02 -5.71 1 3 0 34 270.376 8 ↓

Analogs

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Popular Name: N,N-dimethyl-3-[2-(3-pyridylmethylamino)ethoxy]aniline N,N-dimethyl-3-[2-(3-pyridylmeth…

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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) 2.02 6.55 -46.38 2 4 1 42 272.372 7 ↓
Mid Mid (pH 6-8) 2.02 5.22 -7.33 1 4 0 37 271.364 7 ↓

Analogs

32109094
32109094
32109110
32109110
32109113
32109113
32118249
32118249
32118258
32118258

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Popular Name: 3-pyridinemethanamine, N-[2-[5-methyl-2-(1-methylethyl)phenoxy]ethyl]- 3-pyridinemethanamine, N-[2-[5-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) 3.36 8.85 -46.86 2 3 1 39 285.411 7 ↓
Lo Low (pH 4.5-6) 3.36 9.13 -107.13 3 3 2 40 286.419 7 ↓

Analogs

32100262
32100262
32100271
32100271
32102396
32102396
32102402
32102402
32102406
32102406

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Popular Name: MFCD10687512 MFCD10687512

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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) 2.00 5.45 -48.88 2 4 1 48 259.329 7 ↓
Lo Low (pH 4.5-6) 2.00 5.73 -107.38 3 4 2 49 260.337 7 ↓

Analogs

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Popular Name: N-methyl-2-[2-(methylaminomethyl)phenoxy]-N-(3-pyridylmethyl)ethanamine N-methyl-2-[2-(methylaminomethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 5.59 -36.07 2 4 1 42 286.399 8 ↓
Hi High (pH 8-9.5) 1.70 4.13 -7.22 1 4 0 37 285.391 8 ↓

Analogs

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Popular Name: N-methyl-2-[3-(methylaminomethyl)phenoxy]-N-(3-pyridylmethyl)ethanamine N-methyl-2-[3-(methylaminomethyl…

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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) 1.72 5.43 -42.04 2 4 1 42 286.399 8 ↓
Hi High (pH 8-9.5) 1.72 3.99 -6.98 1 4 0 37 285.391 8 ↓

Analogs

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Popular Name: N-methyl-2-[4-(methylaminomethyl)phenoxy]-N-(3-pyridylmethyl)ethanamine N-methyl-2-[4-(methylaminomethyl…

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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 5.43 -43.03 2 4 1 42 286.399 8 ↓

Analogs

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Popular Name: 2-(2,3-difluorophenoxy)-N-(3-pyridylmethyl)ethanamine 2-(2,3-difluorophenoxy)-N-(3-pyr…

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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) 2.17 6.28 -51.42 2 3 1 39 265.283 6 ↓
Mid Mid (pH 6-8) 2.17 4.93 -9.86 1 3 0 34 264.275 6 ↓

Analogs

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Popular Name: 2-(3,5-difluorophenoxy)-N-(3-pyridylmethyl)ethanamine 2-(3,5-difluorophenoxy)-N-(3-pyr…

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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 6.28 -50.96 2 3 1 39 265.283 6 ↓
Mid Mid (pH 6-8) 2.20 4.87 -6.84 1 3 0 34 264.275 6 ↓

Analogs

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Popular Name: 3-pyridinemethanamine, N-[2-(2,4-dichlorophenoxy)propyl]- 3-pyridinemethanamine, N-[2-(2,4…

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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) 3.59 6.42 -5.74 1 3 0 34 311.212 6 ↓
Mid Mid (pH 6-8) 3.59 7.77 -48.18 2 3 1 39 312.22 6 ↓

Analogs

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Popular Name: 3-pyridinemethanamine, N-[2-(2,4-dichlorophenoxy)propyl]- 3-pyridinemethanamine, N-[2-(2,4…

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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) 3.59 6.41 -7.77 1 3 0 34 311.212 6 ↓
Mid Mid (pH 6-8) 3.59 7.81 -48.78 2 3 1 39 312.22 6 ↓

Analogs

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Popular Name: 3-pyridinemethanamine, N-[2-(4-methylphenoxy)propyl]- 3-pyridinemethanamine, N-[2-(4-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) 2.75 7.39 -45.28 2 3 1 39 257.357 6 ↓
Mid Mid (pH 6-8) 2.75 6.03 -5.78 1 3 0 34 256.349 6 ↓

Analogs

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Popular Name: 3-pyridinemethanamine, N-[2-(4-methylphenoxy)propyl]- 3-pyridinemethanamine, N-[2-(4-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) 2.75 7.42 -45.61 2 3 1 39 257.357 6 ↓
Mid Mid (pH 6-8) 2.75 6.02 -7.19 1 3 0 34 256.349 6 ↓

Analogs

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Popular Name: 3-pyridinemethanamine, N-[2-(3-methylphenoxy)propyl]- 3-pyridinemethanamine, N-[2-(3-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) 2.73 7.39 -45.41 2 3 1 39 257.357 6 ↓
Mid Mid (pH 6-8) 2.73 6.03 -5.91 1 3 0 34 256.349 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridinemethanamine, N-[2-(3-methylphenoxy)propyl]- 3-pyridinemethanamine, N-[2-(3-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) 2.73 7.42 -45.7 2 3 1 39 257.357 6 ↓
Mid Mid (pH 6-8) 2.73 6.02 -7.37 1 3 0 34 256.349 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridinemethanamine, N-[2-(2-methylphenoxy)propyl]- 3-pyridinemethanamine, N-[2-(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) 2.70 7.47 -46.04 2 3 1 39 257.357 6 ↓
Mid Mid (pH 6-8) 2.70 6.11 -5.84 1 3 0 34 256.349 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridinemethanamine, N-[2-(2-methylphenoxy)propyl]- 3-pyridinemethanamine, N-[2-(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) 2.70 7.49 -46.01 2 3 1 39 257.357 6 ↓
Mid Mid (pH 6-8) 2.70 6.1 -7 1 3 0 34 256.349 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridinemethanamine, N-[2-(2-methylphenoxy)butyl]- 3-pyridinemethanamine, N-[2-(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) 3.21 8.04 -46.89 2 3 1 39 271.384 7 ↓
Mid Mid (pH 6-8) 3.21 6.68 -5.57 1 3 0 34 270.376 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridinemethanamine, N-[2-(2-methylphenoxy)butyl]- 3-pyridinemethanamine, N-[2-(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) 3.21 8.09 -46.57 2 3 1 39 271.384 7 ↓
Mid Mid (pH 6-8) 3.21 6.69 -6.81 1 3 0 34 270.376 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridinemethanamine, N-(2-phenoxypropyl)- 3-pyridinemethanamine, N-(2-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) 2.31 6.71 -45.31 2 3 1 39 243.33 6 ↓
Mid Mid (pH 6-8) 2.31 5.36 -5.8 1 3 0 34 242.322 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridinemethanamine, N-(2-phenoxypropyl)- 3-pyridinemethanamine, N-(2-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) 2.31 6.74 -45.64 2 3 1 39 243.33 6 ↓
Mid Mid (pH 6-8) 2.31 5.35 -7.2 1 3 0 34 242.322 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridinemethanamine, N-[2-(4-methoxyphenoxy)propyl]- 3-pyridinemethanamine, N-[2-(4-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) 2.36 6 -47.8 2 4 1 48 273.356 7 ↓
Mid Mid (pH 6-8) 2.36 4.64 -6.87 1 4 0 43 272.348 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridinemethanamine, N-[2-(4-methoxyphenoxy)propyl]- 3-pyridinemethanamine, N-[2-(4-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) 2.36 6.02 -48.22 2 4 1 48 273.356 7 ↓
Mid Mid (pH 6-8) 2.36 4.63 -8.35 1 4 0 43 272.348 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-pyridinemethanamine, N-[2-(2-methoxyphenoxy)propyl]- 3-pyridinemethanamine, N-[2-(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) 1.92 6.58 -45.05 2 4 1 48 273.356 7 ↓
Mid Mid (pH 6-8) 1.92 5.23 -7.94 1 4 0 43 272.348 7 ↓

Parameters Provided:

ring.id = 81573
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 = 81573 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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