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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-amine 1-[2-[3-(trifluoromethyl)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) 2.54 5.61 -46.69 3 2 1 31 305.389 5 ↓
Lo Low (pH 4.5-6) 2.54 7.85 -117.46 4 2 2 32 306.397 5 ↓

Analogs

44513962
44513962

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Popular Name: 1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-amine 1-[2-(4-fluorophenyl)sulfanyleth…

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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) 1.83 4.65 -45.09 3 2 1 31 255.382 4 ↓

Analogs

44513807
44513807

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Popular Name: 1-[2-(2-fluorophenyl)sulfanylethyl]piperidin-4-amine 1-[2-(2-fluorophenyl)sulfanyleth…

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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) 1.78 4.63 -47.3 3 2 1 31 255.382 4 ↓

Analogs

37854579
37854579
37854614
37854614
37854616
37854616
37854644
37854644
1603387
1603387

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Popular Name: 1-[2-(p-tolylsulfanyl)ethyl]piperidin-4-amine 1-[2-(p-tolylsulfanyl)ethyl]pipe…

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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 5.26 -44.5 3 2 1 31 251.419 4 ↓
Lo Low (pH 4.5-6) 2.12 7.51 -111.58 4 2 2 32 252.427 4 ↓

Analogs

44513323
44513323
1634038
1634038

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Popular Name: 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperidin-4-amine 1-[2-(2,5-dichlorophenyl)sulfany…

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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 5.57 -44.06 3 2 1 31 306.282 4 ↓

Analogs

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Popular Name: 1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methyl-piperidine-4-carboxylic 1-[2-(2,5-dichlorophenyl)sulfany…

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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) 3.95 11.39 -62.01 1 3 0 45 348.295 5 ↓

Analogs

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Popular Name: 1-[2-(4-fluorophenyl)sulfanylethyl]-4-methyl-piperidine-4-carboxylic 1-[2-(4-fluorophenyl)sulfanyleth…

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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) 2.83 10.48 -63.71 1 3 0 45 297.395 5 ↓

Analogs

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Popular Name: 4-methyl-1-[2-(p-tolylsulfanyl)ethyl]piperidine-4-carboxylic 4-methyl-1-[2-(p-tolylsulfanyl)e…

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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 11.07 -60.54 1 3 0 45 293.432 5 ↓

Analogs

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Popular Name: 1-[2-(2-fluorophenyl)sulfanylethyl]-4-methyl-piperidine-4-carboxylic 1-[2-(2-fluorophenyl)sulfanyleth…

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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) 2.78 10.44 -62.92 1 3 0 45 297.395 5 ↓

Analogs

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Popular Name: 4-ethyl-1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-4-carboxylic 4-ethyl-1-[2-(4-fluorophenyl)sul…

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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) 3.16 10.95 -62.88 1 3 0 45 311.422 6 ↓

Analogs

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Popular Name: 4-ethyl-1-[2-(p-tolylsulfanyl)ethyl]piperidine-4-carboxylic 4-ethyl-1-[2-(p-tolylsulfanyl)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) 3.45 11.56 -59.96 1 3 0 45 307.459 6 ↓

Analogs

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Popular Name: 4-ethyl-1-[2-(2-fluorophenyl)sulfanylethyl]piperidine-4-carboxylic 4-ethyl-1-[2-(2-fluorophenyl)sul…

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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 10.93 -62.24 1 3 0 45 311.422 6 ↓

Analogs

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Popular Name: (3S)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methyl-piperidine-3-carboxylic (3S)-1-[2-(2,5-dichlorophenyl)su…

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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) 3.95 11.57 -53.42 1 3 0 45 348.295 5 ↓
Hi High (pH 8-9.5) 3.95 9.71 -46.99 0 3 -1 43 347.287 5 ↓

Analogs

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Popular Name: (3R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methyl-piperidine-3-carboxylic (3R)-1-[2-(2,5-dichlorophenyl)su…

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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) 3.95 11.54 -53.02 1 3 0 45 348.295 5 ↓
Hi High (pH 8-9.5) 3.95 9.68 -46.93 0 3 -1 43 347.287 5 ↓

Analogs

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Popular Name: (3S)-1-[2-(4-fluorophenyl)sulfanylethyl]-3-methyl-piperidine-3-carboxylic (3S)-1-[2-(4-fluorophenyl)sulfan…

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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) 2.83 10.66 -55.28 1 3 0 45 297.395 5 ↓
Hi High (pH 8-9.5) 2.83 8.8 -46.66 0 3 -1 43 296.387 5 ↓

Analogs

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Popular Name: (3R)-1-[2-(4-fluorophenyl)sulfanylethyl]-3-methyl-piperidine-3-carboxylic (3R)-1-[2-(4-fluorophenyl)sulfan…

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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) 2.83 10.63 -54.85 1 3 0 45 297.395 5 ↓
Hi High (pH 8-9.5) 2.83 8.77 -46.55 0 3 -1 43 296.387 5 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[2-(p-tolylsulfanyl)ethyl]piperidine-3-carboxylic (3R)-3-methyl-1-[2-(p-tolylsulfa…

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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 11.26 -52.68 1 3 0 45 293.432 5 ↓
Hi High (pH 8-9.5) 3.11 9.4 -47.17 0 3 -1 43 292.424 5 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-[2-(p-tolylsulfanyl)ethyl]piperidine-3-carboxylic (3S)-3-methyl-1-[2-(p-tolylsulfa…

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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 11.24 -52.26 1 3 0 45 293.432 5 ↓
Hi High (pH 8-9.5) 3.11 9.37 -47.22 0 3 -1 43 292.424 5 ↓

Analogs

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Popular Name: (3S)-1-[2-(2-fluorophenyl)sulfanylethyl]-3-methyl-piperidine-3-carboxylic (3S)-1-[2-(2-fluorophenyl)sulfan…

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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) 2.78 10.64 -56.22 1 3 0 45 297.395 5 ↓
Hi High (pH 8-9.5) 2.78 8.78 -49.68 0 3 -1 43 296.387 5 ↓

Analogs

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Popular Name: (3R)-1-[2-(2-fluorophenyl)sulfanylethyl]-3-methyl-piperidine-3-carboxylic (3R)-1-[2-(2-fluorophenyl)sulfan…

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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) 2.78 10.61 -55.84 1 3 0 45 297.395 5 ↓
Hi High (pH 8-9.5) 2.78 8.75 -49.7 0 3 -1 43 296.387 5 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylic (3S)-3-ethyl-1-[2-(4-fluoropheny…

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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) 3.16 11.19 -38.28 1 3 0 45 311.422 6 ↓
Hi High (pH 8-9.5) 3.16 9.61 -43.75 0 3 -1 43 310.414 6 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-[2-(4-fluorophenyl)sulfanylethyl]piperidine-3-carboxylic (3R)-3-ethyl-1-[2-(4-fluoropheny…

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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) 3.16 11.09 -53.64 1 3 0 45 311.422 6 ↓
Hi High (pH 8-9.5) 3.16 9.23 -45.67 0 3 -1 43 310.414 6 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-[2-(p-tolylsulfanyl)ethyl]piperidine-3-carboxylic (3S)-3-ethyl-1-[2-(p-tolylsulfan…

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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) 3.45 11.8 -36.47 1 3 0 45 307.459 6 ↓
Hi High (pH 8-9.5) 3.45 10.22 -45.34 0 3 -1 43 306.451 6 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-[2-(p-tolylsulfanyl)ethyl]piperidine-3-carboxylic (3R)-3-ethyl-1-[2-(p-tolylsulfan…

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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) 3.45 11.86 -37.65 1 3 0 45 307.459 6 ↓
Hi High (pH 8-9.5) 3.45 10.21 -47.29 0 3 -1 43 306.451 6 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-[2-(2-fluorophenyl)sulfanylethyl]piperidine-3-carboxylic (3S)-3-ethyl-1-[2-(2-fluoropheny…

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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 11.13 -55.38 1 3 0 45 311.422 6 ↓
Hi High (pH 8-9.5) 3.11 9.27 -48.97 0 3 -1 43 310.414 6 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-[2-(2-fluorophenyl)sulfanylethyl]piperidine-3-carboxylic (3R)-3-ethyl-1-[2-(2-fluoropheny…

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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 11.07 -54.65 1 3 0 45 311.422 6 ↓
Hi High (pH 8-9.5) 3.11 9.21 -48.83 0 3 -1 43 310.414 6 ↓

Analogs

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Popular Name: N-[(3R)-1-[2-(2-fluorophenyl)sulfanylethyl]-3-piperidyl]acetamide N-[(3R)-1-[2-(2-fluorophenyl)sul…

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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) 2.05 7.95 -50.05 2 3 1 34 297.419 5 ↓
Hi High (pH 8-9.5) 2.05 5.73 -11.27 1 3 0 32 296.411 5 ↓

Analogs

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Popular Name: N-[(3S)-1-[2-(2-fluorophenyl)sulfanylethyl]-3-piperidyl]acetamide N-[(3S)-1-[2-(2-fluorophenyl)sul…

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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) 2.05 7.96 -50.05 2 3 1 34 297.419 5 ↓
Hi High (pH 8-9.5) 2.05 5.73 -11.28 1 3 0 32 296.411 5 ↓

Analogs

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Popular Name: 2-[1-(2-phenylsulfanylethyl)-4-piperidyl]ethanamine 2-[1-(2-phenylsulfanylethyl)-4-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) 2.43 8.2 -98.51 4 2 2 32 266.454 6 ↓
Hi High (pH 8-9.5) 2.43 5.97 -44.88 3 2 1 31 265.446 6 ↓

Analogs

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Popular Name: 2-[1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-piperidyl]ethanamine 2-[1-[2-(2,5-dichlorophenyl)sulf…

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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 9.19 -99.13 4 2 2 32 335.344 6 ↓
Hi High (pH 8-9.5) 3.72 6.95 -44.31 3 2 1 31 334.336 6 ↓

Analogs

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Popular Name: 2-[1-[2-(p-tolylsulfanyl)ethyl]-4-piperidyl]ethanamine 2-[1-[2-(p-tolylsulfanyl)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) 2.88 8.88 -98.57 4 2 2 32 280.481 6 ↓
Hi High (pH 8-9.5) 2.88 6.64 -44.83 3 2 1 31 279.473 6 ↓

Analogs

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Popular Name: 2-[1-[2-(2-fluorophenyl)sulfanylethyl]-4-piperidyl]ethanamine 2-[1-[2-(2-fluorophenyl)sulfanyl…

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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) 2.55 8.25 -101.85 4 2 2 32 284.444 6 ↓
Hi High (pH 8-9.5) 2.55 6.02 -47.19 3 2 1 31 283.436 6 ↓

Analogs

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Popular Name: 2-[1-[2-(4-fluorophenyl)sulfanylethyl]-4-piperidyl]ethanamine 2-[1-[2-(4-fluorophenyl)sulfanyl…

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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) 2.60 8.27 -101.72 4 2 2 32 284.444 6 ↓
Hi High (pH 8-9.5) 2.60 6.04 -44.97 3 2 1 31 283.436 6 ↓

Analogs

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Popular Name: N-methyl-2-[1-(2-phenylsulfanylethyl)-4-piperidyl]ethanamine N-methyl-2-[1-(2-phenylsulfanyle…

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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) 3.41 10.08 -94.64 3 2 2 21 280.481 7 ↓
Hi High (pH 8-9.5) 3.41 7.84 -40.21 2 2 1 20 279.473 7 ↓

Analogs

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Popular Name: 2-[1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-piperidyl]-N-methyl-ethanamine 2-[1-[2-(2,5-dichlorophenyl)sulf…

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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) 4.70 11.06 -95.29 3 2 2 21 349.371 7 ↓
Hi High (pH 8-9.5) 4.70 8.83 -39.72 2 2 1 20 348.363 7 ↓

Analogs

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Popular Name: N-methyl-2-[1-[2-(p-tolylsulfanyl)ethyl]-4-piperidyl]ethanamine N-methyl-2-[1-[2-(p-tolylsulfany…

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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) 3.86 10.76 -94.74 3 2 2 21 294.508 7 ↓
Hi High (pH 8-9.5) 3.86 8.52 -40.15 2 2 1 20 293.5 7 ↓

Analogs

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Popular Name: 2-[1-[2-(2-fluorophenyl)sulfanylethyl]-4-piperidyl]-N-methyl-ethanamine 2-[1-[2-(2-fluorophenyl)sulfanyl…

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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) 3.53 10.13 -98.08 3 2 2 21 298.471 7 ↓
Hi High (pH 8-9.5) 3.53 7.89 -42.55 2 2 1 20 297.463 7 ↓

Analogs

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Popular Name: 2-[1-[2-(4-fluorophenyl)sulfanylethyl]-4-piperidyl]-N-methyl-ethanamine 2-[1-[2-(4-fluorophenyl)sulfanyl…

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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) 3.58 10.15 -97.9 3 2 2 21 298.471 7 ↓
Hi High (pH 8-9.5) 3.58 7.91 -40.35 2 2 1 20 297.463 7 ↓

Analogs

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Popular Name: N-methyl-2-[(2S)-1-(2-phenylsulfanylethyl)-2-piperidyl]ethanamine N-methyl-2-[(2S)-1-(2-phenylsulf…

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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 8.3 -39.02 2 2 1 20 279.473 7 ↓
Mid Mid (pH 6-8) 3.35 9.9 -104.83 3 2 2 21 280.481 7 ↓

Analogs

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Popular Name: N-methyl-2-[(2R)-1-(2-phenylsulfanylethyl)-2-piperidyl]ethanamine N-methyl-2-[(2R)-1-(2-phenylsulf…

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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 7.75 -40.05 2 2 1 20 279.473 7 ↓
Mid Mid (pH 6-8) 3.35 9.89 -104.97 3 2 2 21 280.481 7 ↓

Analogs

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Popular Name: 2-[(2S)-1-[2-(4-fluorophenyl)sulfanylethyl]-2-piperidyl]-N-methyl-ethanamine 2-[(2S)-1-[2-(4-fluorophenyl)sul…

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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) 3.52 8.37 -40.6 2 2 1 20 297.463 7 ↓
Mid Mid (pH 6-8) 3.52 9.97 -108.97 3 2 2 21 298.471 7 ↓

Analogs

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Popular Name: 2-[(2R)-1-[2-(4-fluorophenyl)sulfanylethyl]-2-piperidyl]-N-methyl-ethanamine 2-[(2R)-1-[2-(4-fluorophenyl)sul…

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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) 3.52 7.82 -41.18 2 2 1 20 297.463 7 ↓
Mid Mid (pH 6-8) 3.52 9.96 -109.05 3 2 2 21 298.471 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-[2-(2-fluorophenyl)sulfanylethyl]-2-piperidyl]-N-methyl-ethanamine 2-[(2S)-1-[2-(2-fluorophenyl)sul…

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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) 3.47 8.35 -40.87 2 2 1 20 297.463 7 ↓
Mid Mid (pH 6-8) 3.47 9.95 -107.31 3 2 2 21 298.471 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[2-(2-fluorophenyl)sulfanylethyl]-2-piperidyl]-N-methyl-ethanamine 2-[(2R)-1-[2-(2-fluorophenyl)sul…

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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) 3.47 7.8 -41.33 2 2 1 20 297.463 7 ↓
Mid Mid (pH 6-8) 3.47 9.94 -107.37 3 2 2 21 298.471 7 ↓

Analogs

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Popular Name: 2-[(2S)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]-2-piperidyl]-N-methyl-ethanamine 2-[(2S)-1-[2-(2,5-dichlorophenyl…

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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) 4.64 9.29 -39.23 2 2 1 20 348.363 7 ↓
Mid Mid (pH 6-8) 4.64 10.88 -106.02 3 2 2 21 349.371 7 ↓

Analogs

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Popular Name: 2-[(2R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]-2-piperidyl]-N-methyl-ethanamine 2-[(2R)-1-[2-(2,5-dichlorophenyl…

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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) 4.64 8.73 -40.04 2 2 1 20 348.363 7 ↓
Mid Mid (pH 6-8) 4.64 10.87 -106.09 3 2 2 21 349.371 7 ↓

Analogs

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Popular Name: N-methyl-2-[(2R)-1-[2-(p-tolylsulfanyl)ethyl]-2-piperidyl]ethanamine N-methyl-2-[(2R)-1-[2-(p-tolylsu…

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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 8.42 -39.92 2 2 1 20 293.5 7 ↓
Mid Mid (pH 6-8) 3.80 10.57 -104.82 3 2 2 21 294.508 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[(2S)-1-[2-(p-tolylsulfanyl)ethyl]-2-piperidyl]ethanamine N-methyl-2-[(2S)-1-[2-(p-tolylsu…

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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 8.89 -39.09 2 2 1 20 293.5 7 ↓
Mid Mid (pH 6-8) 3.80 10.57 -104.95 3 2 2 21 294.508 7 ↓

Analogs

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Popular Name: 4-[2-(1-piperidyl)ethylsulfanyl]aniline 4-[2-(1-piperidyl)ethylsulfanyl]…

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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) 2.38 7.46 -35.86 3 2 1 30 237.392 4 ↓
Hi High (pH 8-9.5) 2.38 5.23 -3.19 2 2 0 29 236.384 4 ↓

Analogs

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Popular Name: 5-methyl-2-[2-(1-piperidyl)ethylsulfanyl]aniline 5-methyl-2-[2-(1-piperidyl)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) 3.17 8.2 -36.18 3 2 1 30 251.419 4 ↓
Hi High (pH 8-9.5) 3.17 5.98 -2.98 2 2 0 29 250.411 4 ↓

Parameters Provided:

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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 = 110013 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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