UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3608747
3608747

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Popular Name: INN) INN)

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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) 3.80 0.07 -31.78 2 3 1 33 292.443 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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 9.57 -36.97 1 4 1 40 278.372 8 ↓
Hi High (pH 8-9.5) 2.92 7.69 -9.03 0 4 0 39 277.364 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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 9.59 -37.87 1 4 1 40 278.372 8 ↓
Hi High (pH 8-9.5) 2.92 7.71 -9.16 0 4 0 39 277.364 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.35 10.24 -37.05 1 4 1 40 292.399 8 ↓
Hi High (pH 8-9.5) 3.35 8.37 -9.18 0 4 0 39 291.391 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.35 10.26 -37.97 1 4 1 40 292.399 8 ↓
Hi High (pH 8-9.5) 3.35 8.39 -9.29 0 4 0 39 291.391 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.60 10.09 -38.62 1 4 1 40 312.817 8 ↓
Hi High (pH 8-9.5) 3.60 8.21 -8.49 0 4 0 39 311.809 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.60 10.11 -39.48 1 4 1 40 312.817 8 ↓
Hi High (pH 8-9.5) 3.60 8.23 -8.61 0 4 0 39 311.809 8 ↓

Analogs

11842382
11842382

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Popular Name: (2R)-1-[5-methoxy-2-[(3-methylsulfanylpropylamino)methyl]phenoxy]-3-pyrrolidin-1-yl-propan-2-ol (2R)-1-[5-methoxy-2-[(3-methylsu…

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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) 2.12 -2.96 -93.46 4 5 2 60 370.559 12 ↓

Analogs

11842381
11842381

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Popular Name: (2S)-1-[5-methoxy-2-[(3-methylsulfanylpropylamino)methyl]phenoxy]-3-pyrrolidin-1-yl-propan-2-ol (2S)-1-[5-methoxy-2-[(3-methylsu…

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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) 2.12 -2.43 -94.71 4 5 2 60 370.559 12 ↓

Analogs

36640172
36640172
36669803
36669803
36669805
36669805
338041
338041

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Popular Name: (2S)-1-(1-methylpyrrolidin-1-ium-1-yl)-3-phenoxy-propan-2-ol (2S)-1-(1-methylpyrrolidin-1-ium…

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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 7.04 -34.39 1 3 1 29 236.335 5 ↓

Analogs

36669803
36669803
36669805
36669805
36640171
36640171
338041
338041

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Popular Name: (2R)-1-(1-methylpyrrolidin-1-ium-1-yl)-3-phenoxy-propan-2-ol (2R)-1-(1-methylpyrrolidin-1-ium…

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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 7.05 -34.8 1 3 1 29 236.335 5 ↓

Analogs

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Popular Name: (3R)-1-[3-(3,4-dimethylphenoxy)propyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[3-(3,4-dimethylphenoxy)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) 3.11 10.22 -51.03 1 4 0 54 291.391 6 ↓

Analogs

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Popular Name: (3S)-1-[3-(3,4-dimethylphenoxy)propyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[3-(3,4-dimethylphenoxy)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) 3.11 10.23 -51.08 1 4 0 54 291.391 6 ↓

Analogs

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Popular Name: (3R)-1-[3-(2,5-dimethylphenoxy)propyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[3-(2,5-dimethylphenoxy)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) 3.11 10.41 -51 1 4 0 54 291.391 6 ↓

Analogs

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Popular Name: (3S)-1-[3-(2,5-dimethylphenoxy)propyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[3-(2,5-dimethylphenoxy)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) 3.11 10.42 -51.02 1 4 0 54 291.391 6 ↓

Analogs

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Popular Name: (3R)-1-[3-(3,5-dimethylphenoxy)propyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[3-(3,5-dimethylphenoxy)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) 3.11 10.32 -51.03 1 4 0 54 291.391 6 ↓

Analogs

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Popular Name: (3S)-1-[3-(3,5-dimethylphenoxy)propyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[3-(3,5-dimethylphenoxy)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) 3.11 10.32 -50.55 1 4 0 54 291.391 6 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-(3-phenoxypropyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(3-phenoxypropyl…

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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) 2.29 9 -51.58 1 4 0 54 263.337 6 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-(3-phenoxypropyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(3-phenoxypropyl…

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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) 2.29 8.97 -50.46 1 4 0 54 263.337 6 ↓

Analogs

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Popular Name: (3S)-1-[3-(4-fluorophenoxy)propyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[3-(4-fluorophenoxy)propy…

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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) 2.45 9.07 -53.51 1 4 0 54 281.327 6 ↓

Analogs

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Popular Name: (3R)-1-[3-(4-fluorophenoxy)propyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[3-(4-fluorophenoxy)propy…

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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) 2.45 9.04 -52.36 1 4 0 54 281.327 6 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[3-(3-methylphen…

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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 9.67 -51.04 1 4 0 54 277.364 6 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[3-(3-methylphen…

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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 9.67 -51.07 1 4 0 54 277.364 6 ↓

Analogs

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Popular Name: (3S)-1-[3-(4-chlorophenoxy)propyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[3-(4-chlorophenoxy)propy…

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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) 2.96 9.52 -52.68 1 4 0 54 297.782 6 ↓

Analogs

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Popular Name: (3R)-1-[3-(4-chlorophenoxy)propyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[3-(4-chlorophenoxy)propy…

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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) 2.96 9.49 -51.58 1 4 0 54 297.782 6 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-(3-phenoxypropyl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(3-phenoxypropyl)…

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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 9.51 -46.59 1 4 0 54 277.364 7 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-(3-phenoxypropyl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(3-phenoxypropyl)…

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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 9.46 -49.91 1 4 0 54 277.364 7 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-[3-(4-fluorophenoxy)propyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[3-(4-fluoropheno…

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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 9.58 -48.33 1 4 0 54 295.354 7 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-[3-(4-fluorophenoxy)propyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[3-(4-fluoropheno…

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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 9.53 -51.82 1 4 0 54 295.354 7 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic (3S)-3-ethyl-1-[3-(3-methylpheno…

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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) 3.05 10.19 -46.57 1 4 0 54 291.391 7 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic (3R)-3-ethyl-1-[3-(3-methylpheno…

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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) 3.05 10.14 -49.94 1 4 0 54 291.391 7 ↓

Analogs

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Popular Name: (3S)-1-[3-(4-chlorophenoxy)propyl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[3-(4-chlorophenoxy)propy…

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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 10.03 -47.57 1 4 0 54 311.809 7 ↓

Analogs

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Popular Name: (3R)-1-[3-(4-chlorophenoxy)propyl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[3-(4-chlorophenoxy)propy…

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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 9.98 -51.02 1 4 0 54 311.809 7 ↓

Analogs

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Popular Name: (3S)-1-(3-phenoxypropyl)-3-propyl-pyrrolidine-3-carboxylic (3S)-1-(3-phenoxypropyl)-3-propy…

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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) 3.18 10.28 -46.57 1 4 0 54 291.391 8 ↓

Analogs

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Popular Name: (3R)-1-(3-phenoxypropyl)-3-propyl-pyrrolidine-3-carboxylic (3R)-1-(3-phenoxypropyl)-3-propy…

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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) 3.18 10.22 -49.94 1 4 0 54 291.391 8 ↓

Analogs

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Popular Name: (2S)-1-(4-aminophenoxy)-3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol (2S)-1-(4-aminophenoxy)-3-[(3R)-…

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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) 0.60 1.83 -39.31 4 5 1 63 280.392 6 ↓
Mid Mid (pH 6-8) 0.60 4.24 -109.82 5 5 2 64 281.4 6 ↓
Mid Mid (pH 6-8) 0.60 1.81 -39.73 4 5 1 63 280.392 6 ↓

Analogs

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Popular Name: (2S)-1-(4-aminophenoxy)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol (2S)-1-(4-aminophenoxy)-3-[(3S)-…

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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) 0.60 1.82 -39.61 4 5 1 63 280.392 6 ↓
Mid Mid (pH 6-8) 0.60 4.21 -109.89 5 5 2 64 281.4 6 ↓
Mid Mid (pH 6-8) 0.60 1.78 -39.08 4 5 1 63 280.392 6 ↓

Analogs

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Popular Name: (3R)-1-[3-(2-aminophenoxy)propyl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[3-(2-aminophenoxy)propyl…

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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) 1.88 4.67 -36.75 3 4 1 43 264.393 6 ↓
Hi High (pH 8-9.5) 1.88 2.26 -3.9 2 4 0 42 263.385 6 ↓
Lo Low (pH 4.5-6) 1.88 7.04 -107.54 4 4 2 44 265.401 6 ↓

Analogs

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Popular Name: (3S)-1-[3-(2-aminophenoxy)propyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[3-(2-aminophenoxy)propyl…

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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) 1.88 4.68 -36.49 3 4 1 43 264.393 6 ↓
Hi High (pH 8-9.5) 1.88 2.3 -4.07 2 4 0 42 263.385 6 ↓
Lo Low (pH 4.5-6) 1.88 7.06 -107.73 4 4 2 44 265.401 6 ↓

Analogs

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Popular Name: (3R)-1-[3-(4-aminophenoxy)propyl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[3-(4-aminophenoxy)propyl…

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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 4.54 -37.2 3 4 1 43 264.393 6 ↓
Hi High (pH 8-9.5) 1.52 2.13 -4.39 2 4 0 42 263.385 6 ↓
Lo Low (pH 4.5-6) 1.52 6.91 -107 4 4 2 44 265.401 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-(4-aminophenoxy)propyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[3-(4-aminophenoxy)propyl…

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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 4.55 -36.86 3 4 1 43 264.393 6 ↓
Hi High (pH 8-9.5) 1.52 2.17 -4.65 2 4 0 42 263.385 6 ↓
Lo Low (pH 4.5-6) 1.52 6.93 -107.13 4 4 2 44 265.401 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[3-(3-aminophenoxy)propyl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[3-(3-aminophenoxy)propyl…

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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) 1.50 4.55 -37.38 3 4 1 43 264.393 6 ↓
Hi High (pH 8-9.5) 1.50 2.14 -4.59 2 4 0 42 263.385 6 ↓
Lo Low (pH 4.5-6) 1.50 6.92 -107.52 4 4 2 44 265.401 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[3-(3-aminophenoxy)propyl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[3-(3-aminophenoxy)propyl…

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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) 1.50 4.56 -37.09 3 4 1 43 264.393 6 ↓
Hi High (pH 8-9.5) 1.50 2.18 -4.78 2 4 0 42 263.385 6 ↓
Lo Low (pH 4.5-6) 1.50 6.94 -107.57 4 4 2 44 265.401 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(3-aminophenoxy)-3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol (2S)-1-(3-aminophenoxy)-3-[(3R)-…

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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) 0.58 1.85 -39.61 4 5 1 63 280.392 6 ↓
Mid Mid (pH 6-8) 0.58 4.25 -110.32 5 5 2 64 281.4 6 ↓
Mid Mid (pH 6-8) 0.58 1.82 -39.95 4 5 1 63 280.392 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(3-aminophenoxy)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol (2S)-1-(3-aminophenoxy)-3-[(3S)-…

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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) 0.58 1.83 -40.05 4 5 1 63 280.392 6 ↓
Mid Mid (pH 6-8) 0.58 4.22 -110.25 5 5 2 64 281.4 6 ↓
Mid Mid (pH 6-8) 0.58 1.78 -39.32 4 5 1 63 280.392 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(2-aminophenoxy)-3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol (2S)-1-(2-aminophenoxy)-3-[(3R)-…

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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) 0.96 1.7 -39.11 4 5 1 63 280.392 6 ↓
Mid Mid (pH 6-8) 0.96 1.61 -37.7 4 5 1 63 280.392 6 ↓
Mid Mid (pH 6-8) 0.96 4.12 -109.99 5 5 2 64 281.4 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(2-aminophenoxy)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol (2S)-1-(2-aminophenoxy)-3-[(3S)-…

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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) 0.96 1.95 -39.54 4 5 1 63 280.392 6 ↓
Mid Mid (pH 6-8) 0.96 4.34 -110.04 5 5 2 64 281.4 6 ↓
Mid Mid (pH 6-8) 0.96 1.9 -38.4 4 5 1 63 280.392 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(aminomethyl)phenoxy]-3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol (2S)-1-[3-(aminomethyl)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) 0.69 2.01 -90.21 5 5 2 65 295.427 7 ↓
Hi High (pH 8-9.5) 0.69 1.61 -39.94 4 5 1 63 294.419 7 ↓
Mid Mid (pH 6-8) 0.69 4.41 -168.38 6 5 3 66 296.435 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[3-(aminomethyl)phenoxy]-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol (2S)-1-[3-(aminomethyl)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) 0.69 1.99 -90.64 5 5 2 65 295.427 7 ↓
Hi High (pH 8-9.5) 0.69 1.59 -40.38 4 5 1 63 294.419 7 ↓
Mid Mid (pH 6-8) 0.69 1.95 -86.19 5 5 2 65 295.427 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[3-[2-(aminomethyl)phenoxy]propyl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[3-[2-(aminomethyl)phenox…

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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) 1.58 4.78 -82.67 4 4 2 45 279.428 7 ↓
Hi High (pH 8-9.5) 1.58 2.37 -39.82 3 4 1 43 278.42 7 ↓
Lo Low (pH 4.5-6) 1.58 7.15 -175.32 5 4 3 46 280.436 7 ↓

Parameters Provided:

ring.id = 310
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 = 310 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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