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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(3-ethyl-2-thienyl)methyl]piperazine 1-[(3-ethyl-2-thienyl)methyl]pip…

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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 4.07 -38.62 2 2 1 20 211.354 3 ↓
Hi High (pH 8-9.5) 1.78 2.73 -2.7 1 2 0 15 210.346 3 ↓

Analogs

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Popular Name: 2-[butyl(ethyl)amino]-1-[4-(2-thienylmethyl)piperazin-1-yl]ethanone 2-[butyl(ethyl)amino]-1-[4-(2-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) 2.70 8.39 -38.79 1 4 1 28 324.514 8 ↓
Hi High (pH 8-9.5) 2.70 6.42 -8.8 0 4 0 27 323.506 8 ↓
Lo Low (pH 4.5-6) 2.70 10.6 -98.32 2 4 2 29 325.522 8 ↓

Analogs

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Popular Name: 1-[(5-chloro-2-thienyl)methyl]-4-(2-methoxyethyl)piperazine 1-[(5-chloro-2-thienyl)methyl]-4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.32 5.45 -34.29 1 3 1 17 275.825 5 ↓
Mid Mid (pH 6-8) 2.32 3.12 -3.45 0 3 0 16 274.817 5 ↓

Analogs

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Popular Name: (2R)-1-[4-[(5-bromo-2-thienyl)methyl]piperazin-1-yl]-3-tert-butoxy-propan-2-ol (2R)-1-[4-[(5-bromo-2-thienyl)me…

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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) 2.99 3.11 -5.96 1 4 0 36 391.375 7 ↓
Mid Mid (pH 6-8) 2.99 5.37 -41.19 2 4 1 37 392.383 7 ↓
Mid Mid (pH 6-8) 2.99 5.33 -39.92 2 4 1 37 392.383 7 ↓

Analogs

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Popular Name: (2S)-1-[4-[(5-bromo-2-thienyl)methyl]piperazin-1-yl]-3-tert-butoxy-propan-2-ol (2S)-1-[4-[(5-bromo-2-thienyl)me…

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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) 2.99 3.06 -5.5 1 4 0 36 391.375 7 ↓
Mid Mid (pH 6-8) 2.99 5.33 -40.44 2 4 1 37 392.383 7 ↓
Mid Mid (pH 6-8) 2.99 5.32 -40.04 2 4 1 37 392.383 7 ↓

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) 2.66 5.81 -6.18 0 4 0 33 361.305 7 ↓
Mid Mid (pH 6-8) 2.66 8.07 -43.84 1 4 1 34 362.313 7 ↓
Mid Mid (pH 6-8) 2.66 8.06 -43.54 1 4 1 34 362.313 7 ↓

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) 2.53 5.71 -6.17 0 4 0 33 316.854 7 ↓
Mid Mid (pH 6-8) 2.53 7.96 -43.41 1 4 1 34 317.862 7 ↓
Mid Mid (pH 6-8) 2.53 7.96 -43.65 1 4 1 34 317.862 7 ↓

Analogs

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Popular Name: 1-[(5-chloro-2-thienyl)methyl]-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine 1-[(5-chloro-2-thienyl)methyl]-4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.51 7.53 -42.66 1 3 1 17 357.849 8 ↓
Mid Mid (pH 6-8) 3.51 5.28 -5.38 0 3 0 16 356.841 8 ↓

Analogs

2386691
2386691
4241875
4241875
36055704
36055704

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Popular Name: 2-(4-Boc-piperazinyl)-2-(2-thienyl)acetic acid 2-(4-Boc-piperazinyl)-2-(2-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) 2.00 6.64 -47.94 0 6 -1 73 325.41 5 ↓

Analogs

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Popular Name: 1-[(5-chloro-2-thienyl)methyl]-4-ethylsulfonyl-piperazine 1-[(5-chloro-2-thienyl)methyl]-4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.08 3.2 -9.27 0 4 0 41 308.856 4 ↓

Analogs

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Popular Name: (2R)-3-chloro-1-[4-[(5-chloro-2-thienyl)methyl]piperazin-1-yl]-2-methyl-propan-1-one (2R)-3-chloro-1-[4-[(5-chloro-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.01 6.54 -7.17 0 3 0 24 321.273 4 ↓
Lo Low (pH 4.5-6) 3.01 8.75 -50.21 1 3 1 25 322.281 4 ↓

Analogs

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Popular Name: (2S)-3-chloro-1-[4-[(5-chloro-2-thienyl)methyl]piperazin-1-yl]-2-methyl-propan-1-one (2S)-3-chloro-1-[4-[(5-chloro-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.01 6.55 -7.5 0 3 0 24 321.273 4 ↓
Lo Low (pH 4.5-6) 3.01 8.76 -51.26 1 3 1 25 322.281 4 ↓

Analogs

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Popular Name: (2R)-3-chloro-2-methyl-1-[4-(2-thienylmethyl)piperazin-1-yl]propan-1-one (2R)-3-chloro-2-methyl-1-[4-(2-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) 2.21 5.91 -7.03 0 3 0 24 286.828 4 ↓
Lo Low (pH 4.5-6) 2.21 8.12 -45.83 1 3 1 25 287.836 4 ↓

Analogs

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Popular Name: (2S)-3-chloro-2-methyl-1-[4-(2-thienylmethyl)piperazin-1-yl]propan-1-one (2S)-3-chloro-2-methyl-1-[4-(2-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) 2.21 5.87 -7.37 0 3 0 24 286.828 4 ↓
Lo Low (pH 4.5-6) 2.21 8.09 -46.01 1 3 1 25 287.836 4 ↓

Analogs

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Popular Name: 5-[4-[(5-chloro-2-thienyl)methyl]piperazin-1-yl]sulfonylpentanenitrile 5-[4-[(5-chloro-2-thienyl)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) 1.94 5.28 -15.16 0 5 0 64 361.92 7 ↓

Analogs

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Popular Name: 2-methoxy-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-(2-thienyl)ethyl]acetamide 2-methoxy-N-[(2S)-2-(4-methylpip…

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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) 0.81 4.02 -45.07 2 5 1 46 298.432 6 ↓
Mid Mid (pH 6-8) 0.81 1.64 -10.78 1 5 0 45 297.424 6 ↓

Analogs

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Popular Name: 2-methoxy-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(2-thienyl)ethyl]acetamide 2-methoxy-N-[(2R)-2-(4-methylpip…

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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) 0.81 4.7 -45.23 2 5 1 46 298.432 6 ↓
Mid Mid (pH 6-8) 0.81 2.32 -8.8 1 5 0 45 297.424 6 ↓

Analogs

43604803
43604803

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Popular Name: 1-[4-[(5-chloro-2-thienyl)methyl]piperazin-1-yl]-3-(ethylamino)propan-1-one 1-[4-[(5-chloro-2-thienyl)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) 1.74 5.55 -46.25 2 4 1 40 316.878 6 ↓
Lo Low (pH 4.5-6) 1.74 7.75 -105.07 3 4 2 41 317.886 6 ↓

Analogs

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Popular Name: 1-[4-[(5-chloro-2-thienyl)methyl]piperazin-1-yl]-2-(ethylamino)-2-methyl-propan-1-one 1-[4-[(5-chloro-2-thienyl)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) 2.62 5.54 -42.75 2 4 1 40 330.905 5 ↓
Hi High (pH 8-9.5) 2.62 5.43 -5.89 1 4 0 36 329.897 5 ↓

Analogs

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Popular Name: 3-(ethylamino)-1-[4-(2-thienylmethyl)piperazin-1-yl]propan-1-one 3-(ethylamino)-1-[4-(2-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) 0.93 4.92 -45.62 2 4 1 40 282.433 6 ↓
Lo Low (pH 4.5-6) 0.93 7.13 -100.28 3 4 2 41 283.441 6 ↓

Analogs

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Popular Name: 2-(ethylamino)-2-methyl-1-[4-(2-thienylmethyl)piperazin-1-yl]propan-1-one 2-(ethylamino)-2-methyl-1-[4-(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) 1.82 4.92 -41.51 2 4 1 40 296.46 5 ↓
Hi High (pH 8-9.5) 1.82 4.8 -5.95 1 4 0 36 295.452 5 ↓

Analogs

40923083
40923083

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Popular Name: 1-[4-[(5-chloro-2-thienyl)methyl]piperazin-1-yl]-2-methyl-2-(methylamino)propan-1-one 1-[4-[(5-chloro-2-thienyl)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) 2.25 4.71 -44.89 2 4 1 40 316.878 4 ↓
Hi High (pH 8-9.5) 2.25 4.64 -6.86 1 4 0 36 315.87 4 ↓

Analogs

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Popular Name: 2-methyl-2-(methylamino)-1-[4-(2-thienylmethyl)piperazin-1-yl]propan-1-one 2-methyl-2-(methylamino)-1-[4-(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) 1.45 4.08 -43.67 2 4 1 40 282.433 4 ↓
Hi High (pH 8-9.5) 1.45 4.01 -6.93 1 4 0 36 281.425 4 ↓

Analogs

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Popular Name: (2S)-2-bromo-1-[4-[(5-chloro-2-thienyl)methyl]piperazin-1-yl]butan-1-one (2S)-2-bromo-1-[4-[(5-chloro-2-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) 3.26 6.71 -7.59 0 3 0 24 365.724 4 ↓

Analogs

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Popular Name: (2R)-2-bromo-1-[4-[(5-chloro-2-thienyl)methyl]piperazin-1-yl]butan-1-one (2R)-2-bromo-1-[4-[(5-chloro-2-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) 3.26 6.72 -6.64 0 3 0 24 365.724 4 ↓

Analogs

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Popular Name: (2S)-2-bromo-1-[4-(2-thienylmethyl)piperazin-1-yl]butan-1-one (2S)-2-bromo-1-[4-(2-thienylmeth…

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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) 2.46 6.09 -7.51 0 3 0 24 331.279 4 ↓

Analogs

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Popular Name: (2R)-2-bromo-1-[4-(2-thienylmethyl)piperazin-1-yl]butan-1-one (2R)-2-bromo-1-[4-(2-thienylmeth…

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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) 2.46 6.1 -6.57 0 3 0 24 331.279 4 ↓

Analogs

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Popular Name: (2S,6R)-2,6-dimethyl-1-(2-thienylmethyl)piperazine (2S,6R)-2,6-dimethyl-1-(2-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) 1.60 3.48 -36.52 2 2 1 20 211.354 2 ↓
Hi High (pH 8-9.5) 1.60 2.15 -2.61 1 2 0 15 210.346 2 ↓

Analogs

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Popular Name: (2S,6S)-2,6-dimethyl-1-(2-thienylmethyl)piperazine (2S,6S)-2,6-dimethyl-1-(2-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) 1.60 3.82 -38.3 2 2 1 20 211.354 2 ↓
Hi High (pH 8-9.5) 1.60 2.63 -2.29 1 2 0 15 210.346 2 ↓

Analogs

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Popular Name: (2R,6R)-2,6-dimethyl-1-(2-thienylmethyl)piperazine (2R,6R)-2,6-dimethyl-1-(2-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) 1.60 3.77 -38.56 2 2 1 20 211.354 2 ↓
Hi High (pH 8-9.5) 1.60 2.61 -2.29 1 2 0 15 210.346 2 ↓

Analogs

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Popular Name: (2S,6R)-1-[(5-bromo-2-thienyl)methyl]-2,6-dimethyl-piperazine (2S,6R)-1-[(5-bromo-2-thienyl)me…

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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) 2.53 4.21 -37.72 2 2 1 20 290.25 2 ↓
Hi High (pH 8-9.5) 2.53 2.88 -2.5 1 2 0 15 289.242 2 ↓

Analogs

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Popular Name: (2S,6S)-1-[(5-bromo-2-thienyl)methyl]-2,6-dimethyl-piperazine (2S,6S)-1-[(5-bromo-2-thienyl)me…

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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) 2.53 4.55 -39.44 2 2 1 20 290.25 2 ↓
Hi High (pH 8-9.5) 2.53 3.37 -1.91 1 2 0 15 289.242 2 ↓

Analogs

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Popular Name: (2R,6R)-1-[(5-bromo-2-thienyl)methyl]-2,6-dimethyl-piperazine (2R,6R)-1-[(5-bromo-2-thienyl)me…

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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) 2.53 4.5 -39.93 2 2 1 20 290.25 2 ↓
Hi High (pH 8-9.5) 2.53 3.34 -1.88 1 2 0 15 289.242 2 ↓

Analogs

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Popular Name: (2S,6R)-1-[(3-bromo-2-thienyl)methyl]-2,6-dimethyl-piperazine (2S,6R)-1-[(3-bromo-2-thienyl)me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 3.7 -36.76 2 2 1 20 290.25 2 ↓
Hi High (pH 8-9.5) 2.33 2.35 -2.53 1 2 0 15 289.242 2 ↓

Analogs

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Popular Name: (2S,6S)-1-[(3-bromo-2-thienyl)methyl]-2,6-dimethyl-piperazine (2S,6S)-1-[(3-bromo-2-thienyl)me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 4.36 -38.76 2 2 1 20 290.25 2 ↓
Hi High (pH 8-9.5) 2.33 3.19 -2.33 1 2 0 15 289.242 2 ↓

Analogs

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Popular Name: (2R,6R)-1-[(3-bromo-2-thienyl)methyl]-2,6-dimethyl-piperazine (2R,6R)-1-[(3-bromo-2-thienyl)me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.33 4.19 -38.17 2 2 1 20 290.25 2 ↓
Hi High (pH 8-9.5) 2.33 2.85 -2.16 1 2 0 15 289.242 2 ↓

Analogs

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Popular Name: (2S,6R)-1-[(5-ethyl-2-thienyl)methyl]-2,6-dimethyl-piperazine (2S,6R)-1-[(5-ethyl-2-thienyl)me…

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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) 2.39 5.1 -36.55 2 2 1 20 239.408 3 ↓
Hi High (pH 8-9.5) 2.39 3.76 -2.67 1 2 0 15 238.4 3 ↓

Analogs

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Popular Name: (2S,6S)-1-[(5-ethyl-2-thienyl)methyl]-2,6-dimethyl-piperazine (2S,6S)-1-[(5-ethyl-2-thienyl)me…

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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) 2.39 5.41 -38.26 2 2 1 20 239.408 3 ↓
Hi High (pH 8-9.5) 2.39 4.24 -2.36 1 2 0 15 238.4 3 ↓

Analogs

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Popular Name: (2R,6R)-1-[(5-ethyl-2-thienyl)methyl]-2,6-dimethyl-piperazine (2R,6R)-1-[(5-ethyl-2-thienyl)me…

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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) 2.39 5.39 -38.51 2 2 1 20 239.408 3 ↓
Hi High (pH 8-9.5) 2.39 4.06 -2.3 1 2 0 15 238.4 3 ↓

Analogs

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Popular Name: methyl 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) 3.14 6.78 -15.51 1 6 0 62 373.906 8 ↓
Lo Low (pH 4.5-6) 3.14 8.99 -54.81 2 6 1 63 374.914 8 ↓

Analogs

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Popular Name: 1-[4-[(3-bromo-2-thienyl)methyl]piperazin-1-yl]-2-ethoxy-ethanone 1-[4-[(3-bromo-2-thienyl)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) 1.95 5.55 -12.52 0 4 0 33 347.278 5 ↓
Lo Low (pH 4.5-6) 1.95 7.76 -48.3 1 4 1 34 348.286 5 ↓

Analogs

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Popular Name: (1R,2R)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(5-methyl-2-thienyl)propan-2-amine (1R,2R)-1-[4-[(1R)-1-methylpropy…

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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) 2.35 6.01 -90.08 4 3 2 35 297.512 5 ↓
Hi High (pH 8-9.5) 2.35 3.76 -1.61 2 3 0 32 295.496 5 ↓
Mid Mid (pH 6-8) 2.35 4.08 -40.07 3 3 1 34 296.504 5 ↓

Analogs

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Popular Name: (1R,2R)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(5-methyl-2-thienyl)propan-2-amine (1R,2R)-1-[4-[(1S)-1-methylpropy…

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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) 2.35 6.65 -95.07 4 3 2 35 297.512 5 ↓
Hi High (pH 8-9.5) 2.35 4.4 -1.25 2 3 0 32 295.496 5 ↓
Mid Mid (pH 6-8) 2.35 4.76 -36.39 3 3 1 34 296.504 5 ↓

Analogs

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Popular Name: (1S,2R)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(5-methyl-2-thienyl)propan-2-amine (1S,2R)-1-[4-[(1R)-1-methylpropy…

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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) 2.35 6.51 -94.18 4 3 2 35 297.512 5 ↓
Hi High (pH 8-9.5) 2.35 4.36 -1.54 2 3 0 32 295.496 5 ↓
Mid Mid (pH 6-8) 2.35 4.7 -41.18 3 3 1 34 296.504 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(5-methyl-2-thienyl)propan-2-amine (1S,2R)-1-[4-[(1S)-1-methylpropy…

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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) 2.35 5.94 -99.87 4 3 2 35 297.512 5 ↓
Hi High (pH 8-9.5) 2.35 3.73 -1.63 2 3 0 32 295.496 5 ↓
Mid Mid (pH 6-8) 2.35 4.06 -43.03 3 3 1 34 296.504 5 ↓

Analogs

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Popular Name: (1R,2R)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(5-methyl-2-thienyl)butan-2-amine (1R,2R)-1-[4-[(1R)-1-methylpropy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.89 7.42 -94.22 4 3 2 35 311.539 6 ↓
Hi High (pH 8-9.5) 2.89 5.23 -1.03 2 3 0 32 309.523 6 ↓
Mid Mid (pH 6-8) 2.89 5.57 -35.39 3 3 1 34 310.531 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(5-methyl-2-thienyl)butan-2-amine (1R,2R)-1-[4-[(1S)-1-methylpropy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.89 7.46 -95.02 4 3 2 35 311.539 6 ↓
Hi High (pH 8-9.5) 2.89 5.22 -1.04 2 3 0 32 309.523 6 ↓
Mid Mid (pH 6-8) 2.89 5.58 -35.47 3 3 1 34 310.531 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(5-methyl-2-thienyl)butan-2-amine (1S,2R)-1-[4-[(1R)-1-methylpropy…

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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 6.74 -100 4 3 2 35 311.539 6 ↓
Hi High (pH 8-9.5) 2.89 4.58 -1.47 2 3 0 32 309.523 6 ↓
Mid Mid (pH 6-8) 2.89 5.6 -40.62 3 3 1 34 310.531 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(5-methyl-2-thienyl)butan-2-amine (1S,2R)-1-[4-[(1S)-1-methylpropy…

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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 6.74 -100.25 4 3 2 35 311.539 6 ↓
Hi High (pH 8-9.5) 2.89 4.53 -1.44 2 3 0 32 309.523 6 ↓
Mid Mid (pH 6-8) 2.89 5.57 -40.72 3 3 1 34 310.531 6 ↓

Analogs

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Popular Name: (2S)-2-(5-chloro-2-thienyl)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethanamine (2S)-2-(5-chloro-2-thienyl)-2-[4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.53 5.29 -101.46 4 3 2 35 303.903 5 ↓
Hi High (pH 8-9.5) 2.53 3.04 -2.05 2 3 0 32 301.887 5 ↓
Mid Mid (pH 6-8) 2.53 3.4 -46.91 3 3 1 34 302.895 5 ↓

Parameters Provided:

ring.id = 28023
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 = 28023 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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