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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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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) 2.89 8.42 -35.51 1 3 1 31 319.244 5 ↓
Hi High (pH 8-9.5) 2.89 6.25 -4.44 0 3 0 30 318.236 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) 2.89 8.77 -36.91 1 3 1 31 319.244 5 ↓
Hi High (pH 8-9.5) 2.89 6.94 -6.49 0 3 0 30 318.236 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) 1.96 7.69 -32.81 1 3 1 31 240.348 5 ↓
Hi High (pH 8-9.5) 1.96 5.52 -5.04 0 3 0 30 239.34 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) 1.96 8.04 -34.54 1 3 1 31 240.348 5 ↓
Hi High (pH 8-9.5) 1.96 6.21 -7.27 0 3 0 30 239.34 5 ↓

Analogs

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Popular Name: [(3R)-1-[(5-nitro-3-thienyl)methyl]pyrrolidin-3-yl]methanamine [(3R)-1-[(5-nitro-3-thienyl)meth…

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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) 0.72 2.94 -51.61 3 5 1 77 242.324 4 ↓
Mid Mid (pH 6-8) 0.72 5.05 -50.32 3 5 1 76 242.324 4 ↓

Analogs

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Popular Name: [(3S)-1-[(5-nitro-3-thienyl)methyl]pyrrolidin-3-yl]methanamine [(3S)-1-[(5-nitro-3-thienyl)meth…

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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) 0.72 2.99 -51.34 3 5 1 77 242.324 4 ↓
Mid Mid (pH 6-8) 0.72 4.94 -50.58 3 5 1 76 242.324 4 ↓

Analogs

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Popular Name: [(3R)-1-[(2,5-dimethyl-3-thienyl)methyl]pyrrolidin-3-yl]methanamine [(3R)-1-[(2,5-dimethyl-3-thienyl…

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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) 1.08 3.67 -46.18 3 2 1 31 225.381 3 ↓
Mid Mid (pH 6-8) 1.08 5.75 -34.42 3 2 1 30 225.381 3 ↓

Analogs

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Popular Name: [(3S)-1-[(2,5-dimethyl-3-thienyl)methyl]pyrrolidin-3-yl]methanamine [(3S)-1-[(2,5-dimethyl-3-thienyl…

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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) 1.08 3.74 -46.03 3 2 1 31 225.381 3 ↓
Mid Mid (pH 6-8) 1.08 5.68 -34.54 3 2 1 30 225.381 3 ↓

Analogs

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Popular Name: N-[[(2S)-1-(3-thienylmethyl)pyrrolidin-2-yl]methyl]ethanamine N-[[(2S)-1-(3-thienylmethyl)pyrr…

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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) 1.53 5.61 -36.85 2 2 1 20 225.381 5 ↓
Mid Mid (pH 6-8) 1.53 7.42 -113.95 3 2 2 21 226.389 5 ↓

Analogs

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Popular Name: N-[[(2R)-1-(3-thienylmethyl)pyrrolidin-2-yl]methyl]ethanamine N-[[(2R)-1-(3-thienylmethyl)pyrr…

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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) 1.53 5.61 -37.54 2 2 1 20 225.381 5 ↓
Mid Mid (pH 6-8) 1.53 7.41 -114.84 3 2 2 21 226.389 5 ↓

Analogs

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Popular Name: N-[[(2S)-1-(3-thienylmethyl)pyrrolidin-2-yl]methyl]propan-1-amine N-[[(2S)-1-(3-thienylmethyl)pyrr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 6.36 -37.71 2 2 1 20 239.408 6 ↓
Mid Mid (pH 6-8) 2.03 8.17 -116.56 3 2 2 21 240.416 6 ↓

Analogs

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Popular Name: N-[[(2R)-1-(3-thienylmethyl)pyrrolidin-2-yl]methyl]propan-1-amine N-[[(2R)-1-(3-thienylmethyl)pyrr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 6.36 -38.45 2 2 1 20 239.408 6 ↓
Mid Mid (pH 6-8) 2.03 8.16 -117.48 3 2 2 21 240.416 6 ↓

Analogs

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Popular Name: N-[[(2S)-1-(3-thienylmethyl)pyrrolidin-2-yl]methyl]propan-2-amine N-[[(2S)-1-(3-thienylmethyl)pyrr…

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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) 2.18 6.13 -35.4 2 2 1 20 239.408 5 ↓
Mid Mid (pH 6-8) 2.18 7.96 -113.27 3 2 2 21 240.416 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-1-(3-thienylmethyl)pyrrolidin-2-yl]methyl]propan-2-amine N-[[(2R)-1-(3-thienylmethyl)pyrr…

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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) 2.18 6.14 -36.49 2 2 1 20 239.408 5 ↓
Mid Mid (pH 6-8) 2.18 7.93 -113.96 3 2 2 21 240.416 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[(2S)-1-(3-thienylmethyl)pyrrolidin-2-yl]methyl]propan-2-amine 2-methyl-N-[[(2S)-1-(3-thienylme…

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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 6.56 -34.21 2 2 1 20 253.435 5 ↓
Mid Mid (pH 6-8) 2.69 8.39 -111.94 3 2 2 21 254.443 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[(2R)-1-(3-thienylmethyl)pyrrolidin-2-yl]methyl]propan-2-amine 2-methyl-N-[[(2R)-1-(3-thienylme…

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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 5.4 -37.82 2 2 1 20 253.435 5 ↓
Mid Mid (pH 6-8) 2.69 7.72 -110.4 3 2 2 21 254.443 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2S)-1-(3-thienylmethyl)pyrrolidin-2-yl]methyl]propan-1-amine 2-methyl-N-[[(2S)-1-(3-thienylme…

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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) 2.28 7.06 -37.5 2 2 1 20 253.435 6 ↓
Mid Mid (pH 6-8) 2.28 8.87 -117.08 3 2 2 21 254.443 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R)-1-(3-thienylmethyl)pyrrolidin-2-yl]methyl]propan-1-amine 2-methyl-N-[[(2R)-1-(3-thienylme…

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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) 2.28 7.04 -38.15 2 2 1 20 253.435 6 ↓
Mid Mid (pH 6-8) 2.28 8.84 -118.51 3 2 2 21 254.443 6 ↓

Analogs

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Popular Name: 2-methoxy-N-[[(2S)-1-(3-thienylmethyl)pyrrolidin-2-yl]methyl]ethanamine 2-methoxy-N-[[(2S)-1-(3-thienylm…

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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) 1.14 4.75 -36.08 2 3 1 29 255.407 7 ↓
Hi High (pH 8-9.5) 1.14 3.05 -2.7 1 3 0 24 254.399 7 ↓
Mid Mid (pH 6-8) 1.14 6.56 -113.43 3 3 2 30 256.415 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[[(2R)-1-(3-thienylmethyl)pyrrolidin-2-yl]methyl]ethanamine 2-methoxy-N-[[(2R)-1-(3-thienylm…

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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) 1.14 4.74 -37.77 2 3 1 29 255.407 7 ↓
Hi High (pH 8-9.5) 1.14 3.42 -2.58 1 3 0 24 254.399 7 ↓
Mid Mid (pH 6-8) 1.14 6.54 -113.37 3 3 2 30 256.415 7 ↓

Analogs

42467505
42467505
42467507
42467507

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Popular Name: [(2R)-1-(3-thienylmethyl)pyrrolidin-2-yl]methanamine [(2R)-1-(3-thienylmethyl)pyrroli…

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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) 0.52 2.89 -42.86 3 2 1 31 197.327 3 ↓
Lo Low (pH 4.5-6) 0.52 4.68 -120.3 4 2 2 32 198.335 3 ↓

Analogs

42467505
42467505
42467507
42467507

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Popular Name: [(2S)-1-(3-thienylmethyl)pyrrolidin-2-yl]methanamine [(2S)-1-(3-thienylmethyl)pyrroli…

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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) 0.52 2.89 -43.75 3 2 1 31 197.327 3 ↓
Lo Low (pH 4.5-6) 0.52 4.67 -121.33 4 2 2 32 198.335 3 ↓

Analogs

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Popular Name: (3S)-N-methyl-1-[(1S)-1-(3-thienyl)ethyl]pyrrolidin-3-amine (3S)-N-methyl-1-[(1S)-1-(3-thien…

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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) 1.79 4.01 -36.33 2 2 1 20 211.354 3 ↓
Hi High (pH 8-9.5) 1.79 2.71 -1.79 1 2 0 15 210.346 3 ↓
Lo Low (pH 4.5-6) 1.79 6.27 -106.87 3 2 2 21 212.362 3 ↓

Analogs

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Popular Name: (3S)-N-methyl-1-[(1R)-1-(3-thienyl)ethyl]pyrrolidin-3-amine (3S)-N-methyl-1-[(1R)-1-(3-thien…

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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) 1.79 4.02 -38.54 2 2 1 20 211.354 3 ↓
Hi High (pH 8-9.5) 1.79 2.72 -1.81 1 2 0 15 210.346 3 ↓
Lo Low (pH 4.5-6) 1.79 6.28 -110.04 3 2 2 21 212.362 3 ↓

Analogs

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Popular Name: (3R)-N-ethyl-1-[(1S)-1-(3-thienyl)ethyl]pyrrolidin-3-amine (3R)-N-ethyl-1-[(1S)-1-(3-thieny…

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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 4.78 -35.6 2 2 1 20 225.381 4 ↓
Hi High (pH 8-9.5) 2.17 3.58 -1.43 1 2 0 15 224.373 4 ↓
Lo Low (pH 4.5-6) 2.17 6.97 -106.02 3 2 2 21 226.389 4 ↓

Analogs

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Popular Name: (3S)-N-ethyl-1-[(1S)-1-(3-thienyl)ethyl]pyrrolidin-3-amine (3S)-N-ethyl-1-[(1S)-1-(3-thieny…

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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 4.8 -35.53 2 2 1 20 225.381 4 ↓
Hi High (pH 8-9.5) 2.17 3.62 -1.68 1 2 0 15 224.373 4 ↓
Lo Low (pH 4.5-6) 2.17 6.97 -106.38 3 2 2 21 226.389 4 ↓

Analogs

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Popular Name: (3R)-N-propyl-1-[(1S)-1-(3-thienyl)ethyl]pyrrolidin-3-amine (3R)-N-propyl-1-[(1S)-1-(3-thien…

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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) 2.67 5.61 -38.14 2 2 1 20 239.408 5 ↓
Hi High (pH 8-9.5) 2.67 4.39 -1.53 1 2 0 15 238.4 5 ↓
Lo Low (pH 4.5-6) 2.67 7.88 -112.88 3 2 2 21 240.416 5 ↓

Analogs

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Popular Name: (3S)-N-propyl-1-[(1S)-1-(3-thienyl)ethyl]pyrrolidin-3-amine (3S)-N-propyl-1-[(1S)-1-(3-thien…

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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) 2.67 5.56 -36.4 2 2 1 20 239.408 5 ↓
Hi High (pH 8-9.5) 2.67 4.39 -1.54 1 2 0 15 238.4 5 ↓
Lo Low (pH 4.5-6) 2.67 7.73 -108.45 3 2 2 21 240.416 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(3R)-1-[(1S)-1-(3-thienyl)ethyl]pyrrolidin-3-yl]methyl]propan-2-amine 2-methyl-N-[[(3R)-1-[(1S)-1-(3-t…

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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 6.53 -36.41 2 2 1 20 267.462 5 ↓
Mid Mid (pH 6-8) 3.36 8.85 -100.47 3 2 2 21 268.47 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(3R)-1-[(1R)-1-(3-thienyl)ethyl]pyrrolidin-3-yl]methyl]propan-2-amine 2-methyl-N-[[(3R)-1-[(1R)-1-(3-t…

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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 6.55 -36.11 2 2 1 20 267.462 5 ↓
Mid Mid (pH 6-8) 3.36 8.78 -101.14 3 2 2 21 268.47 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[(3S)-1-[(1S)-1-(3-thienyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine 2-methyl-N-[[(3S)-1-[(1S)-1-(3-t…

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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) 2.95 7.05 -39.86 2 2 1 20 267.462 6 ↓
Mid Mid (pH 6-8) 2.95 9.23 -104.29 3 2 2 21 268.47 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(3R)-1-[(1S)-1-(3-thienyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine 2-methyl-N-[[(3R)-1-[(1S)-1-(3-t…

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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) 2.95 7.03 -38.36 2 2 1 20 267.462 6 ↓
Mid Mid (pH 6-8) 2.95 9.29 -103.1 3 2 2 21 268.47 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(3R)-1-[(1S)-1-(3-thienyl)ethyl]pyrrolidin-3-yl]methanamine N-methyl-1-[(3R)-1-[(1S)-1-(3-th…

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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) 2.18 4.72 -39.79 2 2 1 20 225.381 4 ↓
Mid Mid (pH 6-8) 2.18 7.04 -100.91 3 2 2 21 226.389 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(3R)-1-[(1R)-1-(3-thienyl)ethyl]pyrrolidin-3-yl]methanamine N-methyl-1-[(3R)-1-[(1R)-1-(3-th…

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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) 2.18 4.74 -39.43 2 2 1 20 225.381 4 ↓
Mid Mid (pH 6-8) 2.18 6.99 -101.29 3 2 2 21 226.389 4 ↓

Analogs

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Popular Name: N-[[(3S)-1-[(1S)-1-(3-thienyl)ethyl]pyrrolidin-3-yl]methyl]ethanamine N-[[(3S)-1-[(1S)-1-(3-thienyl)et…

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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 5.58 -38.59 2 2 1 20 239.408 5 ↓
Mid Mid (pH 6-8) 2.20 7.86 -102.08 3 2 2 21 240.416 5 ↓

Analogs

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Popular Name: N-[[(3R)-1-[(1S)-1-(3-thienyl)ethyl]pyrrolidin-3-yl]methyl]ethanamine N-[[(3R)-1-[(1S)-1-(3-thienyl)et…

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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 5.6 -37.74 2 2 1 20 239.408 5 ↓
Mid Mid (pH 6-8) 2.20 7.77 -99.31 3 2 2 21 240.416 5 ↓

Analogs

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Popular Name: N-[[(3S)-1-[(1S)-1-(3-thienyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine N-[[(3S)-1-[(1S)-1-(3-thienyl)et…

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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 6.33 -39.53 2 2 1 20 253.435 6 ↓
Mid Mid (pH 6-8) 2.70 8.61 -104.07 3 2 2 21 254.443 6 ↓

Analogs

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Popular Name: N-[[(3R)-1-[(1S)-1-(3-thienyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine N-[[(3R)-1-[(1S)-1-(3-thienyl)et…

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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 6.33 -40 2 2 1 20 253.435 6 ↓
Mid Mid (pH 6-8) 2.70 8.62 -103.23 3 2 2 21 254.443 6 ↓

Analogs

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Popular Name: N-[[(3S)-1-[(1S)-1-(3-thienyl)ethyl]pyrrolidin-3-yl]methyl]propan-2-amine N-[[(3S)-1-[(1S)-1-(3-thienyl)et…

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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 6.14 -37.73 2 2 1 20 253.435 5 ↓
Mid Mid (pH 6-8) 2.85 8.32 -100.78 3 2 2 21 254.443 5 ↓

Analogs

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Popular Name: N-[[(3R)-1-[(1S)-1-(3-thienyl)ethyl]pyrrolidin-3-yl]methyl]propan-2-amine N-[[(3R)-1-[(1S)-1-(3-thienyl)et…

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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 6.1 -37.69 2 2 1 20 253.435 5 ↓
Mid Mid (pH 6-8) 2.85 8.41 -101.18 3 2 2 21 254.443 5 ↓

Analogs

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

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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) 1.32 7.54 -46.26 1 3 0 45 225.313 3 ↓
Hi High (pH 8-9.5) 1.32 4.99 -44.31 0 3 -1 43 224.305 3 ↓

Analogs

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

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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) 1.32 7.47 -46.35 1 3 0 45 225.313 3 ↓
Hi High (pH 8-9.5) 1.32 4.95 -44.45 0 3 -1 43 224.305 3 ↓

Analogs

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Popular Name: (3S)-1-[(5-bromo-3-thienyl)methyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[(5-bromo-3-thienyl)methy…

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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) 2.25 8.27 -48.04 1 3 0 45 304.209 3 ↓
Hi High (pH 8-9.5) 2.25 5.72 -42.97 0 3 -1 43 303.201 3 ↓

Analogs

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Popular Name: (3R)-1-[(5-bromo-3-thienyl)methyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[(5-bromo-3-thienyl)methy…

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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) 2.25 8.21 -49.15 1 3 0 45 304.209 3 ↓
Hi High (pH 8-9.5) 2.25 5.68 -43.74 0 3 -1 43 303.201 3 ↓

Analogs

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

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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) 1.66 8.1 -43.05 1 3 0 45 239.34 4 ↓
Hi High (pH 8-9.5) 1.66 5.63 -43.76 0 3 -1 43 238.332 4 ↓

Analogs

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

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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) 1.66 8.01 -45.82 1 3 0 45 239.34 4 ↓
Hi High (pH 8-9.5) 1.66 5.54 -46.32 0 3 -1 43 238.332 4 ↓

Analogs

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Popular Name: (3S)-1-[(5-bromo-3-thienyl)methyl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[(5-bromo-3-thienyl)methy…

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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) 2.59 8.74 -44.28 1 3 0 45 318.236 4 ↓
Hi High (pH 8-9.5) 2.59 6.2 -45.25 0 3 -1 43 317.228 4 ↓

Analogs

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Popular Name: (3R)-1-[(5-bromo-3-thienyl)methyl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[(5-bromo-3-thienyl)methy…

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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) 2.59 8.73 -49.31 1 3 0 45 318.236 4 ↓
Hi High (pH 8-9.5) 2.59 6.27 -46.38 0 3 -1 43 317.228 4 ↓

Analogs

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Popular Name: (3S)-1-[(5-bromo-3-thienyl)methyl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[(5-bromo-3-thienyl)methy…

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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) 3.15 9.5 -44.22 1 3 0 45 332.263 5 ↓
Hi High (pH 8-9.5) 3.15 6.97 -45.69 0 3 -1 43 331.255 5 ↓

Analogs

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Popular Name: (3R)-1-[(5-bromo-3-thienyl)methyl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[(5-bromo-3-thienyl)methy…

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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) 3.15 9.45 -48.03 1 3 0 45 332.263 5 ↓
Hi High (pH 8-9.5) 3.15 6.91 -43.21 0 3 -1 43 331.255 5 ↓

Parameters Provided:

ring.id = 9647
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 = 9647 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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