UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [2-(8-azaspiro[4.5]decan-8-yl)-5-chloro-phenyl]methanamine [2-(8-azaspiro[4.5]decan-8-yl)-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) 3.72 8.18 -46.09 3 2 1 31 279.835 2 ↓
Hi High (pH 8-9.5) 3.72 8.08 -0.83 2 2 0 29 278.827 2 ↓

Analogs

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Popular Name: [2-(8-azaspiro[4.5]decan-8-yl)-4-methyl-phenyl]methanamine [2-(8-azaspiro[4.5]decan-8-yl)-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) 3.49 8.38 -43.54 3 2 1 31 259.417 2 ↓

Analogs

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Popular Name: [4-(8-azaspiro[4.5]decan-8-yl)-2-chloro-phenyl]methanamine [4-(8-azaspiro[4.5]decan-8-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) 3.72 7.47 -38.53 3 2 1 31 279.835 2 ↓
Hi High (pH 8-9.5) 3.72 7.07 -2.39 2 2 0 29 278.827 2 ↓

Analogs

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Popular Name: [4-(8-azaspiro[4.5]decan-8-yl)-3-chloro-phenyl]methanamine [4-(8-azaspiro[4.5]decan-8-yl)-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) 3.72 8.09 -46.1 3 2 1 31 279.835 2 ↓
Hi High (pH 8-9.5) 3.72 7.68 -2.26 2 2 0 29 278.827 2 ↓

Analogs

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Popular Name: [2-(8-azaspiro[4.5]decan-8-yl)-4-chloro-phenyl]methanamine [2-(8-azaspiro[4.5]decan-8-yl)-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) 3.72 8.22 -48.42 3 2 1 31 279.835 2 ↓
Hi High (pH 8-9.5) 3.72 8.08 -1.39 2 2 0 29 278.827 2 ↓

Analogs

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Popular Name: 3-amino-5-(8-azaspiro[4.5]decan-8-yl)benzenesulfonamide 3-amino-5-(8-azaspiro[4.5]decan-…

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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) 1.62 1.82 -10.04 4 5 0 89 309.435 2 ↓
Lo Low (pH 4.5-6) 1.62 2.52 -42.01 5 5 1 91 310.443 2 ↓

Analogs

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Popular Name: 4-(8-azaspiro[4.5]decan-8-yl)-3,5-difluoro-aniline 4-(8-azaspiro[4.5]decan-8-yl)-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) 3.19 7.5 -3.72 2 2 0 29 266.335 1 ↓
Lo Low (pH 4.5-6) 3.19 7.63 -25.21 3 2 1 30 267.343 1 ↓

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)aniline 2-(8-azaspiro[4.5]decan-8-yl)ani…

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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 7.8 -1.56 2 2 0 29 230.355 1 ↓
Mid Mid (pH 6-8) 3.36 7.88 -28.73 3 2 1 30 231.363 1 ↓

Analogs

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Popular Name: 5-amino-2-(8-azaspiro[4.5]decan-8-yl)benzonitrile 5-amino-2-(8-azaspiro[4.5]decan-…

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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 7.89 -5.69 2 3 0 53 255.365 1 ↓

Analogs

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Popular Name: 3-(8-azaspiro[4.5]decan-8-yl)-2-methyl-aniline 3-(8-azaspiro[4.5]decan-8-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) 3.76 8.46 -28.4 3 2 1 30 245.39 1 ↓
Mid Mid (pH 6-8) 3.76 8.26 -2.02 2 2 0 29 244.382 1 ↓

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)-5-fluoro-aniline 2-(8-azaspiro[4.5]decan-8-yl)-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) 3.50 7.87 -1.82 2 2 0 29 248.345 1 ↓
Mid Mid (pH 6-8) 3.50 7.95 -33.38 3 2 1 30 249.353 1 ↓

Analogs

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Popular Name: 4-(8-azaspiro[4.5]decan-8-yl)-2-(trifluoromethyl)aniline 4-(8-azaspiro[4.5]decan-8-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) 4.23 8 -3.09 2 2 0 29 298.352 2 ↓
Mid Mid (pH 6-8) 4.23 8.71 -34.54 3 2 1 30 299.36 2 ↓

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)aniline 2-(8-azaspiro[4.5]decan-8-yl)-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) 4.23 8.82 -1.74 2 2 0 29 298.352 2 ↓

Analogs

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Popular Name: 4-(8-azaspiro[4.5]decan-8-yl)aniline 4-(8-azaspiro[4.5]decan-8-yl)ani…

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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) 3.00 7.55 -29.5 3 2 1 30 231.363 1 ↓
Hi High (pH 8-9.5) 3.00 6.85 -2.57 2 2 0 29 230.355 1 ↓

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)-5-chloro-aniline 2-(8-azaspiro[4.5]decan-8-yl)-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) 4.01 8.32 -1.32 2 2 0 29 264.8 1 ↓
Lo Low (pH 4.5-6) 4.01 8.4 -32.79 3 2 1 30 265.808 1 ↓

Analogs

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Popular Name: 4-(8-azaspiro[4.5]decan-8-yl)-3-fluoro-aniline 4-(8-azaspiro[4.5]decan-8-yl)-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) 3.09 7.35 -3.59 2 2 0 29 248.345 1 ↓
Mid Mid (pH 6-8) 3.09 7.67 -28.27 3 2 1 30 249.353 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(8-azaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)aniline 4-(8-azaspiro[4.5]decan-8-yl)-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) 3.83 8.42 -3.11 2 2 0 29 298.352 2 ↓

Analogs

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Popular Name: 3-(8-azaspiro[4.5]decan-8-yl)aniline 3-(8-azaspiro[4.5]decan-8-yl)ani…

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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) 2.98 6.86 -2.83 2 2 0 29 230.355 1 ↓
Mid Mid (pH 6-8) 2.98 7.55 -29.51 3 2 1 30 231.363 1 ↓

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)-3-chloro-aniline 2-(8-azaspiro[4.5]decan-8-yl)-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) 3.99 8.45 -2.15 2 2 0 29 264.8 1 ↓
Lo Low (pH 4.5-6) 3.99 8.11 -26.9 3 2 1 30 265.808 1 ↓

Analogs

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Popular Name: 3-amino-4-(8-azaspiro[4.5]decan-8-yl)benzenesulfonamide 3-amino-4-(8-azaspiro[4.5]decan-…

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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 2.77 -8.7 4 5 0 89 309.435 2 ↓

Analogs

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Popular Name: 4-(8-azaspiro[4.5]decan-8-yl)-3-methyl-aniline 4-(8-azaspiro[4.5]decan-8-yl)-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) 3.38 8.35 -28.16 3 2 1 30 245.39 1 ↓
Hi High (pH 8-9.5) 3.38 8.16 -1.87 2 2 0 29 244.382 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)-5-methyl-aniline 2-(8-azaspiro[4.5]decan-8-yl)-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) 3.79 8.47 -1.62 2 2 0 29 244.382 1 ↓
Mid Mid (pH 6-8) 3.79 8.55 -28.8 3 2 1 30 245.39 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(8-azaspiro[4.5]decan-8-yl)-2-methyl-aniline 4-(8-azaspiro[4.5]decan-8-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) 3.79 8.33 -29.27 3 2 1 30 245.39 1 ↓
Hi High (pH 8-9.5) 3.79 7.61 -2.75 2 2 0 29 244.382 1 ↓

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)-5-methylsulfonyl-aniline 2-(8-azaspiro[4.5]decan-8-yl)-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) 2.21 5.34 -9.7 2 4 0 63 308.447 2 ↓

Analogs

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Popular Name: 3-amino-4-(8-azaspiro[4.5]decan-8-yl)benzonitrile 3-amino-4-(8-azaspiro[4.5]decan-…

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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) 3.09 8.21 -3.65 2 3 0 53 255.365 1 ↓

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)-6-fluoro-aniline 2-(8-azaspiro[4.5]decan-8-yl)-6-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.48 7.89 -1.93 2 2 0 29 248.345 1 ↓
Lo Low (pH 4.5-6) 3.48 7.98 -32.46 3 2 1 30 249.353 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(8-azaspiro[4.5]decan-8-yl)-5-fluoro-aniline 3-(8-azaspiro[4.5]decan-8-yl)-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) 3.09 6.92 -3.62 2 2 0 29 248.345 1 ↓
Lo Low (pH 4.5-6) 3.09 7.62 -33.32 3 2 1 30 249.353 1 ↓

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)-3,4-difluoro-aniline 2-(8-azaspiro[4.5]decan-8-yl)-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) 3.59 8 -5.1 2 2 0 29 266.335 1 ↓

Analogs

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Popular Name: 3-(8-azaspiro[4.5]decan-8-yl)-4-methyl-aniline 3-(8-azaspiro[4.5]decan-8-yl)-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) 3.38 8.35 -28.21 3 2 1 30 245.39 1 ↓
Mid Mid (pH 6-8) 3.38 8.15 -1.96 2 2 0 29 244.382 1 ↓

Analogs

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Popular Name: 5-(8-azaspiro[4.5]decan-8-yl)-2-methyl-aniline 5-(8-azaspiro[4.5]decan-8-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) 3.79 7.63 -2.9 2 2 0 29 244.382 1 ↓
Mid Mid (pH 6-8) 3.79 8.33 -29.51 3 2 1 30 245.39 1 ↓

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)-5-nitro-aniline 2-(8-azaspiro[4.5]decan-8-yl)-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) 3.29 8.52 -4.51 2 5 0 75 275.352 2 ↓

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)-4-fluoro-aniline 2-(8-azaspiro[4.5]decan-8-yl)-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) 3.50 7.87 -2.44 2 2 0 29 248.345 1 ↓
Lo Low (pH 4.5-6) 3.50 7.95 -32.05 3 2 1 30 249.353 1 ↓

Analogs

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Popular Name: 4-(8-azaspiro[4.5]decan-8-yl)-N'-hydroxy-benzamidine 4-(8-azaspiro[4.5]decan-8-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) 2.24 6.35 -37.8 4 4 1 63 274.388 2 ↓
Mid Mid (pH 6-8) 2.24 5.64 -6.84 3 4 0 62 273.38 2 ↓

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)-N'-hydroxy-benzamidine 2-(8-azaspiro[4.5]decan-8-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) 2.19 6.29 -5.39 3 4 0 62 273.38 2 ↓
Lo Low (pH 4.5-6) 2.19 6.29 -32.93 4 4 1 63 274.388 2 ↓

Analogs

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Popular Name: 4-(8-azaspiro[4.5]decan-8-yl)-3-fluoro-N'-hydroxy-benzamidine 4-(8-azaspiro[4.5]decan-8-yl)-3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 6.16 -5.41 3 4 0 62 291.37 2 ↓
Mid Mid (pH 6-8) 2.33 6.47 -34.15 4 4 1 63 292.378 2 ↓

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)-N'-hydroxy-4-methyl-benzamidine 2-(8-azaspiro[4.5]decan-8-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) 2.62 7.96 -4.37 3 4 0 62 287.407 2 ↓
Lo Low (pH 4.5-6) 2.62 7.07 -32.08 4 4 1 63 288.415 2 ↓

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)-6-chloro-N'-hydroxy-benzamidine 2-(8-azaspiro[4.5]decan-8-yl)-6-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.82 6.39 -5.04 3 4 0 62 307.825 2 ↓

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)-5-chloro-N'-hydroxy-benzamidine 2-(8-azaspiro[4.5]decan-8-yl)-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) 2.85 6.81 -5.12 3 4 0 62 307.825 2 ↓
Lo Low (pH 4.5-6) 2.85 6.81 -36.38 4 4 1 63 308.833 2 ↓

Analogs

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Popular Name: 4-(8-azaspiro[4.5]decan-8-yl)-2-chloro-N'-hydroxy-benzamidine 4-(8-azaspiro[4.5]decan-8-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) 2.85 5.86 -5.6 3 4 0 62 307.825 2 ↓
Mid Mid (pH 6-8) 2.85 6.57 -39.26 4 4 1 63 308.833 2 ↓

Analogs

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Popular Name: 4-(8-azaspiro[4.5]decan-8-yl)-3-chloro-N'-hydroxy-benzamidine 4-(8-azaspiro[4.5]decan-8-yl)-3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.85 6.74 -6.57 3 4 0 62 307.825 2 ↓
Mid Mid (pH 6-8) 2.85 6.96 -32.86 4 4 1 63 308.833 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)-4-chloro-N'-hydroxy-benzamidine 2-(8-azaspiro[4.5]decan-8-yl)-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) 2.85 6.8 -4.43 3 4 0 62 307.825 2 ↓
Lo Low (pH 4.5-6) 2.85 6.74 -35.17 4 4 1 63 308.833 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(8-azaspiro[4.5]decan-8-yl)benzamidine 4-(8-azaspiro[4.5]decan-8-yl)ben…

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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 6.86 -29.62 4 3 1 55 258.389 2 ↓
Mid Mid (pH 6-8) 2.31 7.55 -88.15 5 3 2 56 259.397 2 ↓

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)benzamidine 2-(8-azaspiro[4.5]decan-8-yl)ben…

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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 7.37 -30.25 4 3 1 55 258.389 2 ↓
Hi High (pH 8-9.5) 2.26 8.33 -3.31 3 3 0 53 257.381 2 ↓

Analogs

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Popular Name: 4-(8-azaspiro[4.5]decan-8-yl)-3-fluoro-benzamidine 4-(8-azaspiro[4.5]decan-8-yl)-3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.40 7.37 -34.88 4 3 1 55 276.379 2 ↓
Lo Low (pH 4.5-6) 2.40 7.67 -89.56 5 3 2 56 277.387 2 ↓

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)-4-methyl-benzamidine 2-(8-azaspiro[4.5]decan-8-yl)-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) 2.69 8.02 -30.31 4 3 1 55 272.416 2 ↓
Hi High (pH 8-9.5) 2.69 9 -3.28 3 3 0 53 271.408 2 ↓

Analogs

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Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)-6-chloro-benzamidine 2-(8-azaspiro[4.5]decan-8-yl)-6-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.89 7.56 -28.59 4 3 1 55 292.834 2 ↓
Hi High (pH 8-9.5) 2.89 7.56 -3.92 3 3 0 53 291.826 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)-5-chloro-benzamidine 2-(8-azaspiro[4.5]decan-8-yl)-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) 2.92 7.88 -32.21 4 3 1 55 292.834 2 ↓
Hi High (pH 8-9.5) 2.92 8.85 -2.15 3 3 0 53 291.826 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(8-azaspiro[4.5]decan-8-yl)-2-chloro-benzamidine 4-(8-azaspiro[4.5]decan-8-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) 2.92 6.97 -28.55 4 3 1 55 292.834 2 ↓
Lo Low (pH 4.5-6) 2.92 7.66 -89.4 5 3 2 56 293.842 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(8-azaspiro[4.5]decan-8-yl)-3-chloro-benzamidine 4-(8-azaspiro[4.5]decan-8-yl)-3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.92 7.93 -33.72 4 3 1 55 292.834 2 ↓
Lo Low (pH 4.5-6) 2.92 8.15 -88.59 5 3 2 56 293.842 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(8-azaspiro[4.5]decan-8-yl)-4-chloro-benzamidine 2-(8-azaspiro[4.5]decan-8-yl)-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) 2.92 7.88 -34.4 4 3 1 55 292.834 2 ↓
Hi High (pH 8-9.5) 2.92 8.86 -2.86 3 3 0 53 291.826 2 ↓

Parameters Provided:

ring.id = 317019
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 = 317019 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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