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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-[(3-fluorophenyl)methyl]-1-(3-methoxypropyl)pyrrolidine (2R)-2-[(3-fluorophenyl)methyl]-…

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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) 2.93 8.39 -39.68 1 2 1 14 252.353 6 ↓

Analogs

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Popular Name: (2S)-2-[(3-fluorophenyl)methyl]-1-(3-methoxypropyl)pyrrolidine (2S)-2-[(3-fluorophenyl)methyl]-…

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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) 2.93 8.97 -36.03 1 2 1 14 252.353 6 ↓

Analogs

37992943
37992943
37992944
37992944

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Popular Name: (2R)-2-[(3-fluorophenyl)methyl]-1-propyl-pyrrolidine (2R)-2-[(3-fluorophenyl)methyl]-…

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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) 3.56 9.9 -31.65 1 1 1 4 222.327 4 ↓

Analogs

37992943
37992943
37992944
37992944

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Popular Name: (2S)-2-[(3-fluorophenyl)methyl]-1-propyl-pyrrolidine (2S)-2-[(3-fluorophenyl)methyl]-…

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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) 3.56 9.9 -33.82 1 1 1 4 222.327 4 ↓

Analogs

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Popular Name: 2-[(2S)-2-[(2-chloro-6-fluoro-phenyl)methyl]pyrrolidin-1-yl]acetamide 2-[(2S)-2-[(2-chloro-6-fluoro-ph…

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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) 2.01 5.73 -30.32 3 3 1 48 271.743 4 ↓
Hi High (pH 8-9.5) 2.01 4.89 -7.15 2 3 0 46 270.735 4 ↓

Analogs

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Popular Name: 2-[(2R)-2-[(2-chloro-6-fluoro-phenyl)methyl]pyrrolidin-1-yl]acetamide 2-[(2R)-2-[(2-chloro-6-fluoro-ph…

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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) 2.01 4.99 -33.32 3 3 1 48 271.743 4 ↓
Hi High (pH 8-9.5) 2.01 2.73 -9.13 2 3 0 46 270.735 4 ↓

Analogs

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Popular Name: 1-[(2R)-2-[(4-aminophenyl)methyl]pyrrolidin-1-yl]ethanone 1-[(2R)-2-[(4-aminophenyl)methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.97 5 -10.15 2 3 0 46 218.3 2 ↓

Analogs

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Popular Name: 1-[(2S)-2-[(4-aminophenyl)methyl]pyrrolidin-1-yl]ethanone 1-[(2S)-2-[(4-aminophenyl)methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.97 5.05 -10.23 2 3 0 46 218.3 2 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 2.65 6.74 -6.75 2 4 0 56 276.38 4 ↓

Analogs

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Popular Name: 2-methoxy-5-[[(2S)-pyrrolidin-2-yl]methyl]aniline 2-methoxy-5-[[(2S)-pyrrolidin-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) 1.76 3.54 -35.71 4 3 1 52 207.297 3 ↓

Analogs

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Popular Name: 2-methoxy-5-[[(2R)-pyrrolidin-2-yl]methyl]aniline 2-methoxy-5-[[(2R)-pyrrolidin-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) 1.76 3.58 -36.7 4 3 1 52 207.297 3 ↓

Analogs

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Popular Name: 4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phenol 4-[[(2R)-1-methylpyrrolidin-2-yl…

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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) 2.06 5.54 -34.11 2 2 1 25 192.282 2 ↓

Analogs

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Popular Name: 4-[[(2S)-1-methylpyrrolidin-2-yl]methyl]phenol 4-[[(2S)-1-methylpyrrolidin-2-yl…

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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) 2.06 5 -37.83 2 2 1 25 192.282 2 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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 6.01 -7.56 1 4 0 50 277.364 4 ↓

Analogs

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Popular Name: (S)-phenyl-[(2S)-pyrrolidin-2-yl]methanamine (S)-phenyl-[(2S)-pyrrolidin-2-yl…

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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) -0.40 3.18 -33.66 4 2 1 43 177.271 2 ↓
Lo Low (pH 4.5-6) -0.40 3.6 -126.71 5 2 2 44 178.279 2 ↓

Analogs

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Popular Name: (R)-phenyl-[(2S)-pyrrolidin-2-yl]methanamine (R)-phenyl-[(2S)-pyrrolidin-2-yl…

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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) -0.40 3.18 -34.09 4 2 1 43 177.271 2 ↓
Lo Low (pH 4.5-6) -0.40 3.51 -113.86 5 2 2 44 178.279 2 ↓

Analogs

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Popular Name: (S)-phenyl-[(2R)-pyrrolidin-2-yl]methanamine (S)-phenyl-[(2R)-pyrrolidin-2-yl…

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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) -0.40 3.21 -33.57 4 2 1 43 177.271 2 ↓
Lo Low (pH 4.5-6) -0.40 3.53 -115 5 2 2 44 178.279 2 ↓

Analogs

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Popular Name: (R)-phenyl-[(2R)-pyrrolidin-2-yl]methanamine (R)-phenyl-[(2R)-pyrrolidin-2-yl…

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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) -0.40 3.29 -38.43 4 2 1 43 177.271 2 ↓
Lo Low (pH 4.5-6) -0.40 3.66 -127.36 5 2 2 44 178.279 2 ↓

Analogs

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Popular Name: (S)-(2,4-difluorophenyl)-[(2S)-pyrrolidin-2-yl]methanol (S)-(2,4-difluorophenyl)-[(2S)-p…

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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) 1.56 3.62 -40.2 3 2 1 37 214.235 2 ↓
Hi High (pH 8-9.5) 1.56 2.45 -2.72 2 2 0 32 213.227 2 ↓

Analogs

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Popular Name: (R)-(2,4-difluorophenyl)-[(2S)-pyrrolidin-2-yl]methanol (R)-(2,4-difluorophenyl)-[(2S)-p…

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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) 1.56 3.28 -38.71 3 2 1 37 214.235 2 ↓
Hi High (pH 8-9.5) 1.56 2.58 -4.68 2 2 0 32 213.227 2 ↓

Analogs

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Popular Name: (S)-(2,4-difluorophenyl)-[(2R)-pyrrolidin-2-yl]methanol (S)-(2,4-difluorophenyl)-[(2R)-p…

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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) 1.56 3.43 -38.63 3 2 1 37 214.235 2 ↓
Hi High (pH 8-9.5) 1.56 2.12 -4.29 2 2 0 32 213.227 2 ↓

Analogs

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Popular Name: (R)-(2,4-difluorophenyl)-[(2R)-pyrrolidin-2-yl]methanol (R)-(2,4-difluorophenyl)-[(2R)-p…

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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) 1.56 3.77 -40.49 3 2 1 37 214.235 2 ↓
Hi High (pH 8-9.5) 1.56 2.4 -4.29 2 2 0 32 213.227 2 ↓

Analogs

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Popular Name: (S)-[(2S)-pyrrolidin-2-yl]-(2,3,5,6-tetramethylphenyl)methanol (S)-[(2S)-pyrrolidin-2-yl]-(2,3,…

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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) 2.88 6.23 -35.62 3 2 1 37 234.363 2 ↓
Hi High (pH 8-9.5) 2.88 5.86 -3.62 2 2 0 32 233.355 2 ↓

Analogs

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Popular Name: (R)-[(2S)-pyrrolidin-2-yl]-(2,3,5,6-tetramethylphenyl)methanol (R)-[(2S)-pyrrolidin-2-yl]-(2,3,…

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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) 2.88 5.78 -40.41 3 2 1 37 234.363 2 ↓
Hi High (pH 8-9.5) 2.88 4.07 -4.28 2 2 0 32 233.355 2 ↓

Analogs

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Popular Name: (S)-[(2R)-pyrrolidin-2-yl]-(2,3,5,6-tetramethylphenyl)methanol (S)-[(2R)-pyrrolidin-2-yl]-(2,3,…

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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) 2.88 5.83 -61.14 3 2 0 37 234.363 2 ↓
Hi High (pH 8-9.5) 2.88 4.21 -4.15 2 2 0 32 233.355 2 ↓

Analogs

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Popular Name: (R)-[(2R)-pyrrolidin-2-yl]-(2,3,5,6-tetramethylphenyl)methanol (R)-[(2R)-pyrrolidin-2-yl]-(2,3,…

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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) 2.88 6.27 -36.22 3 2 1 37 234.363 2 ↓
Hi High (pH 8-9.5) 2.88 4.94 -3.34 2 2 0 32 233.355 2 ↓

Analogs

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Popular Name: (2S)-2-[(4-butoxyphenyl)methyl]pyrrolidine (2S)-2-[(4-butoxyphenyl)methyl]p…

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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 8.05 -36.18 2 2 1 26 234.363 6 ↓

Analogs

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Popular Name: (2R)-2-[(4-butoxyphenyl)methyl]pyrrolidine (2R)-2-[(4-butoxyphenyl)methyl]p…

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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 8.1 -37.79 2 2 1 26 234.363 6 ↓

Analogs

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Popular Name: (2S)-2-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidine (2S)-2-[[4-(2-methoxyethoxy)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) 2.24 5.74 -37.6 2 3 1 35 236.335 6 ↓

Analogs

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Popular Name: (2R)-2-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidine (2R)-2-[[4-(2-methoxyethoxy)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) 2.24 5.79 -39.53 2 3 1 35 236.335 6 ↓

Analogs

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Popular Name: (S)-(2-chloro-4-methoxy-phenyl)-[(2S)-pyrrolidin-2-yl]methanol (S)-(2-chloro-4-methoxy-phenyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.96 3.24 -38.71 3 3 1 46 242.726 3 ↓
Hi High (pH 8-9.5) 1.96 2.07 -3.63 2 3 0 41 241.718 3 ↓

Analogs

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Popular Name: (R)-(2-chloro-4-methoxy-phenyl)-[(2S)-pyrrolidin-2-yl]methanol (R)-(2-chloro-4-methoxy-phenyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.96 2.9 -37.3 3 3 1 46 242.726 3 ↓
Hi High (pH 8-9.5) 1.96 2.63 -5 2 3 0 41 241.718 3 ↓

Analogs

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Popular Name: (S)-(2-chloro-4-methoxy-phenyl)-[(2R)-pyrrolidin-2-yl]methanol (S)-(2-chloro-4-methoxy-phenyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.96 3.05 -37.23 3 3 1 46 242.726 3 ↓
Hi High (pH 8-9.5) 1.96 1.63 -5.46 2 3 0 41 241.718 3 ↓

Analogs

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Popular Name: (R)-(2-chloro-4-methoxy-phenyl)-[(2R)-pyrrolidin-2-yl]methanol (R)-(2-chloro-4-methoxy-phenyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.96 3.39 -38.88 3 3 1 46 242.726 3 ↓
Hi High (pH 8-9.5) 1.96 2.02 -5.05 2 3 0 41 241.718 3 ↓

Analogs

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Popular Name: (1S)-N,N-dimethyl-1-[(2S)-pyrrolidin-2-yl]-1-(2,4,5-trimethylphenyl)methanamine (1S)-N,N-dimethyl-1-[(2S)-pyrrol…

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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) 3.30 6.37 -34.84 2 2 1 20 247.406 3 ↓
Lo Low (pH 4.5-6) 3.30 9 -102.07 3 2 2 21 248.414 3 ↓

Analogs

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Popular Name: (S)-(4-butoxyphenyl)-[(2S)-pyrrolidin-2-yl]methanamine (S)-(4-butoxyphenyl)-[(2S)-pyrro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.10 5.41 -130.7 5 3 2 53 250.386 6 ↓
Mid Mid (pH 6-8) 1.10 4.99 -36.01 4 3 1 52 249.378 6 ↓

Analogs

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Popular Name: (R)-(4-butoxyphenyl)-[(2S)-pyrrolidin-2-yl]methanamine (R)-(4-butoxyphenyl)-[(2S)-pyrro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.10 5.31 -118.53 5 3 2 53 250.386 6 ↓
Mid Mid (pH 6-8) 1.10 4.99 -36.82 4 3 1 52 249.378 6 ↓

Analogs

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Popular Name: (S)-(4-butoxyphenyl)-[(2R)-pyrrolidin-2-yl]methanamine (S)-(4-butoxyphenyl)-[(2R)-pyrro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.10 5.35 -119.58 5 3 2 53 250.386 6 ↓
Mid Mid (pH 6-8) 1.10 5.03 -36.4 4 3 1 52 249.378 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(4-butoxyphenyl)-[(2R)-pyrrolidin-2-yl]methanamine (R)-(4-butoxyphenyl)-[(2R)-pyrro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.10 5.47 -131.26 5 3 2 53 250.386 6 ↓
Mid Mid (pH 6-8) 1.10 5.1 -40.78 4 3 1 52 249.378 6 ↓

Analogs

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Popular Name: (S)-(4-butoxyphenyl)-[(2S)-pyrrolidin-2-yl]methanol (S)-(4-butoxyphenyl)-[(2S)-pyrro…

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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) 2.80 5.33 -37.8 3 3 1 46 250.362 6 ↓
Hi High (pH 8-9.5) 2.80 4.43 -3.29 2 3 0 41 249.354 6 ↓

Analogs

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Popular Name: (R)-(4-butoxyphenyl)-[(2S)-pyrrolidin-2-yl]methanol (R)-(4-butoxyphenyl)-[(2S)-pyrro…

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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) 2.80 4.89 -39.36 3 3 1 46 250.362 6 ↓
Hi High (pH 8-9.5) 2.80 3.74 -3.97 2 3 0 41 249.354 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(4-butoxyphenyl)-[(2R)-pyrrolidin-2-yl]methanol (S)-(4-butoxyphenyl)-[(2R)-pyrro…

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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) 2.80 4.95 -39.4 3 3 1 46 250.362 6 ↓
Hi High (pH 8-9.5) 2.80 3.56 -4.5 2 3 0 41 249.354 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(4-butoxyphenyl)-[(2R)-pyrrolidin-2-yl]methanol (R)-(4-butoxyphenyl)-[(2R)-pyrro…

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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) 2.80 5.51 -38.14 3 3 1 46 250.362 6 ↓
Hi High (pH 8-9.5) 2.80 4.14 -4.3 2 3 0 41 249.354 6 ↓

Analogs

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Popular Name: (S)-[4-(2-methoxyethoxy)phenyl]-[(2S)-pyrrolidin-2-yl]methanamine (S)-[4-(2-methoxyethoxy)phenyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.45 3.1 -132.24 5 4 2 63 252.358 6 ↓
Mid Mid (pH 6-8) -0.45 2.68 -37.86 4 4 1 61 251.35 6 ↓

Analogs

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Popular Name: (R)-[4-(2-methoxyethoxy)phenyl]-[(2S)-pyrrolidin-2-yl]methanamine (R)-[4-(2-methoxyethoxy)phenyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.45 3 -120.22 5 4 2 63 252.358 6 ↓
Mid Mid (pH 6-8) -0.45 2.68 -39.34 4 4 1 61 251.35 6 ↓

Analogs

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Popular Name: (S)-[4-(2-methoxyethoxy)phenyl]-[(2R)-pyrrolidin-2-yl]methanamine (S)-[4-(2-methoxyethoxy)phenyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.45 3.04 -120.94 5 4 2 63 252.358 6 ↓
Mid Mid (pH 6-8) -0.45 2.72 -38.03 4 4 1 61 251.35 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-[4-(2-methoxyethoxy)phenyl]-[(2R)-pyrrolidin-2-yl]methanamine (R)-[4-(2-methoxyethoxy)phenyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.45 3.16 -132.7 5 4 2 63 252.358 6 ↓
Mid Mid (pH 6-8) -0.45 2.79 -42.99 4 4 1 61 251.35 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-[4-(2-methoxyethoxy)phenyl]-[(2S)-pyrrolidin-2-yl]methanol (S)-[4-(2-methoxyethoxy)phenyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.25 3.02 -39.18 3 4 1 55 252.334 6 ↓
Hi High (pH 8-9.5) 1.25 2.12 -5.53 2 4 0 51 251.326 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-[4-(2-methoxyethoxy)phenyl]-[(2S)-pyrrolidin-2-yl]methanol (R)-[4-(2-methoxyethoxy)phenyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.25 2.58 -41.85 3 4 1 55 252.334 6 ↓
Hi High (pH 8-9.5) 1.25 1.43 -6.25 2 4 0 51 251.326 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-[4-(2-methoxyethoxy)phenyl]-[(2R)-pyrrolidin-2-yl]methanol (S)-[4-(2-methoxyethoxy)phenyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.25 2.64 -41.3 3 4 1 55 252.334 6 ↓
Hi High (pH 8-9.5) 1.25 1.25 -6.89 2 4 0 51 251.326 6 ↓

Parameters Provided:

ring.id = 19697
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 = 19697 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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