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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-2-methyl-4-(4-propyl-1-piperidyl)butanoic (2S)-2-(cyclopropylamino)-2-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) 0.86 9.47 -63.25 3 4 1 61 283.436 8 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-2-methyl-4-(4-propyl-1-piperidyl)butanoic (2R)-2-(cyclopropylamino)-2-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) 0.86 9.42 -61.64 3 4 1 61 283.436 8 ↓

Analogs

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Popular Name: N-[3-[(3S)-3-(trifluoromethyl)-1-piperidyl]propyl]cyclopropanamine N-[3-[(3S)-3-(trifluoromethyl)-1…

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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 5.59 -37.73 2 2 1 20 251.316 6 ↓
Mid Mid (pH 6-8) 2.46 7.83 -107.43 3 2 2 21 252.324 6 ↓

Analogs

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Popular Name: N-[3-[(3R)-3-(trifluoromethyl)-1-piperidyl]propyl]cyclopropanamine N-[3-[(3R)-3-(trifluoromethyl)-1…

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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 5.59 -37.7 2 2 1 20 251.316 6 ↓
Mid Mid (pH 6-8) 2.46 7.83 -107.46 3 2 2 21 252.324 6 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[4-(dimethylaminomethyl)-1-piperidyl]butanamide (2S)-2-(cyclopropylamino)-4-[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) 0.85 4.65 -102.18 5 5 2 64 284.448 8 ↓
Hi High (pH 8-9.5) 0.85 2.43 -43.34 4 5 1 63 283.44 8 ↓
Lo Low (pH 4.5-6) 0.85 5.57 -186.02 6 5 3 69 285.456 8 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-[4-(dimethylaminomethyl)-1-piperidyl]butanamide (2R)-2-(cyclopropylamino)-4-[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) 0.85 4.58 -108.47 5 5 2 64 284.448 8 ↓
Hi High (pH 8-9.5) 0.85 2.36 -48.84 4 5 1 63 283.44 8 ↓
Lo Low (pH 4.5-6) 0.85 5.56 -186.22 6 5 3 69 285.456 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[4-(dimethylaminomethyl)-1-piperidyl]butanoic (2S)-2-(cyclopropylamino)-4-[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) -0.66 9.38 -139.46 4 5 2 66 285.432 8 ↓
Mid Mid (pH 6-8) -0.66 8.54 -97.66 3 5 1 61 284.424 8 ↓
Mid Mid (pH 6-8) -0.66 7.16 -67.45 3 5 1 64 284.424 8 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-[4-(dimethylaminomethyl)-1-piperidyl]butanoic (2R)-2-(cyclopropylamino)-4-[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) -0.66 9.46 -140.96 4 5 2 66 285.432 8 ↓
Mid Mid (pH 6-8) -0.66 7.24 -68.58 3 5 1 64 284.424 8 ↓
Mid Mid (pH 6-8) -0.66 8.43 -107.89 3 5 1 61 284.424 8 ↓

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) 1.42 8.6 -98.09 3 5 2 47 299.459 9 ↓
Hi High (pH 8-9.5) 1.42 6.44 -39 2 5 1 46 298.451 9 ↓
Hi High (pH 8-9.5) 1.42 6.37 -37.12 2 5 1 46 298.451 9 ↓

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) 1.42 8.54 -104.72 3 5 2 47 299.459 9 ↓
Hi High (pH 8-9.5) 1.42 6.37 -45.04 2 5 1 46 298.451 9 ↓
Hi High (pH 8-9.5) 1.42 6.29 -39.75 2 5 1 46 298.451 9 ↓

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) 2.82 8.2 -43.09 2 4 1 43 283.436 9 ↓

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) 2.82 8.32 -38.15 2 4 1 43 283.436 9 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-(4-ethyl-1-piperidyl)butanamide (2S)-2-(cyclopropylamino)-4-(4-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) 1.88 3.96 -42.18 4 4 1 60 254.398 7 ↓
Lo Low (pH 4.5-6) 1.88 4.88 -114.18 5 4 2 64 255.406 7 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-(4-ethyl-1-piperidyl)butanamide (2R)-2-(cyclopropylamino)-4-(4-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) 1.88 3.89 -47.9 4 4 1 60 254.398 7 ↓
Lo Low (pH 4.5-6) 1.88 4.87 -114.09 5 4 2 64 255.406 7 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-(4-ethyl-1-piperidyl)butanoic (2S)-2-(cyclopropylamino)-4-(4-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) 0.38 8.7 -78.03 3 4 1 61 255.382 7 ↓
Mid Mid (pH 6-8) 0.38 7.85 -47.91 2 4 0 57 254.374 7 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-(4-ethyl-1-piperidyl)butanoic (2R)-2-(cyclopropylamino)-4-(4-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) 0.38 8.77 -78.71 3 4 1 61 255.382 7 ↓
Mid Mid (pH 6-8) 0.38 7.73 -57.02 2 4 0 57 254.374 7 ↓

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) 2.45 7.91 -38.29 2 4 1 43 269.409 8 ↓

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) 2.45 7.85 -44.19 2 4 1 43 269.409 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(3R)-3-propoxy-1-piperidyl]butanamide (2S)-2-(cyclopropylamino)-4-[(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) 1.30 3.45 -43.14 4 5 1 69 284.424 9 ↓
Hi High (pH 8-9.5) 1.30 1.22 -7.2 3 5 0 68 283.416 9 ↓
Lo Low (pH 4.5-6) 1.30 4.36 -115.76 5 5 2 73 285.432 9 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(3S)-3-propoxy-1-piperidyl]butanamide (2S)-2-(cyclopropylamino)-4-[(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) 1.30 3.44 -43.07 4 5 1 69 284.424 9 ↓
Hi High (pH 8-9.5) 1.30 1.21 -6.72 3 5 0 68 283.416 9 ↓
Lo Low (pH 4.5-6) 1.30 4.35 -115.47 5 5 2 73 285.432 9 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(3R)-3-propoxy-1-piperidyl]butanoic (2S)-2-(cyclopropylamino)-4-[(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) -0.21 6.06 -33.75 2 5 0 69 284.4 9 ↓
Mid Mid (pH 6-8) -0.21 7.28 -48.61 2 5 0 66 284.4 9 ↓
Mid Mid (pH 6-8) -0.21 8.28 -80.45 3 5 1 70 285.408 9 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(3S)-3-propoxy-1-piperidyl]butanoic (2S)-2-(cyclopropylamino)-4-[(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) -0.21 6.06 -34.06 2 5 0 69 284.4 9 ↓
Mid Mid (pH 6-8) -0.21 8.28 -80.27 3 5 1 70 285.408 9 ↓
Mid Mid (pH 6-8) -0.21 7.28 -48.73 2 5 0 66 284.4 9 ↓

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) 1.87 7.41 -39.18 2 5 1 52 299.435 10 ↓
Hi High (pH 8-9.5) 1.87 5.18 -4.37 1 5 0 51 298.427 10 ↓

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) 1.87 7.4 -39.24 2 5 1 52 299.435 10 ↓
Hi High (pH 8-9.5) 1.87 5.17 -4.29 1 5 0 51 298.427 10 ↓

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) 1.74 6.88 -43.88 2 5 1 52 299.435 10 ↓
Hi High (pH 8-9.5) 1.74 4.65 -5.57 1 5 0 51 298.427 10 ↓

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) 1.74 6.88 -43.88 2 5 1 52 299.435 10 ↓
Hi High (pH 8-9.5) 1.74 4.65 -5.41 1 5 0 51 298.427 10 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(3R)-3-ethoxy-1-piperidyl]butanamide (2S)-2-(cyclopropylamino)-4-[(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) 0.79 2.66 -43.07 4 5 1 69 270.397 8 ↓
Hi High (pH 8-9.5) 0.79 0.43 -7.35 3 5 0 68 269.389 8 ↓
Lo Low (pH 4.5-6) 0.79 3.57 -115.47 5 5 2 73 271.405 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(3S)-3-ethoxy-1-piperidyl]butanamide (2S)-2-(cyclopropylamino)-4-[(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) 0.79 2.65 -43.04 4 5 1 69 270.397 8 ↓
Hi High (pH 8-9.5) 0.79 0.42 -6.85 3 5 0 68 269.389 8 ↓
Lo Low (pH 4.5-6) 0.79 3.56 -115.21 5 5 2 73 271.405 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(3R)-3-ethoxy-1-piperidyl]butanoic (2S)-2-(cyclopropylamino)-4-[(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) -0.71 5.2 -33.44 2 5 0 69 270.373 8 ↓
Mid Mid (pH 6-8) -0.71 6.49 -48.72 2 5 0 66 270.373 8 ↓
Mid Mid (pH 6-8) -0.71 7.43 -79.76 3 5 1 70 271.381 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(3S)-3-ethoxy-1-piperidyl]butanoic (2S)-2-(cyclopropylamino)-4-[(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) -0.71 5.2 -33.78 2 5 0 69 270.373 8 ↓
Mid Mid (pH 6-8) -0.71 7.43 -79.74 3 5 1 70 271.381 8 ↓
Mid Mid (pH 6-8) -0.71 6.49 -48.75 2 5 0 66 270.373 8 ↓

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) 1.36 5.95 -44.07 2 5 1 52 285.408 9 ↓
Hi High (pH 8-9.5) 1.36 4.38 -4.51 1 5 0 51 284.4 9 ↓

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) 1.36 5.95 -44.16 2 5 1 52 285.408 9 ↓
Hi High (pH 8-9.5) 1.36 4.38 -4.37 1 5 0 51 284.4 9 ↓

Analogs

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Popular Name: (2S)-4-(4-tert-butyl-1-piperidyl)-2-(cyclopropylamino)butanamide (2S)-4-(4-tert-butyl-1-piperidyl…

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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) 2.52 4.71 -43.38 4 4 1 60 282.452 7 ↓
Lo Low (pH 4.5-6) 2.52 5.63 -116.36 5 4 2 64 283.46 7 ↓

Analogs

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Popular Name: (2R)-4-(4-tert-butyl-1-piperidyl)-2-(cyclopropylamino)butanamide (2R)-4-(4-tert-butyl-1-piperidyl…

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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) 2.52 4.64 -49.23 4 4 1 60 282.452 7 ↓
Lo Low (pH 4.5-6) 2.52 5.62 -116.2 5 4 2 64 283.46 7 ↓

Analogs

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Popular Name: (2S)-4-(4-tert-butyl-1-piperidyl)-2-(cyclopropylamino)butanoic (2S)-4-(4-tert-butyl-1-piperidyl…

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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) 1.02 9.56 -81.73 3 4 1 61 283.436 7 ↓
Mid Mid (pH 6-8) 1.02 8.59 -48.96 2 4 0 57 282.428 7 ↓

Analogs

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Popular Name: (2R)-4-(4-tert-butyl-1-piperidyl)-2-(cyclopropylamino)butanoic (2R)-4-(4-tert-butyl-1-piperidyl…

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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) 1.02 9.49 -81.22 3 4 1 61 283.436 7 ↓
Mid Mid (pH 6-8) 1.02 8.49 -57.73 2 4 0 57 282.428 7 ↓

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) 3.09 8.67 -39.48 2 4 1 43 297.463 8 ↓

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) 3.09 8.6 -45.39 2 4 1 43 297.463 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) 2.47 8.02 -34.38 2 4 1 43 283.436 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) 2.47 7.56 -40.61 2 4 1 43 283.436 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(2R,3R)-2,3-dimethyl-1-piperidyl]butanamide (2S)-2-(cyclopropylamino)-4-[(2R…

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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 3.34 -39.69 4 4 1 60 254.398 6 ↓
Lo Low (pH 4.5-6) 1.52 4.25 -112.13 5 4 2 64 255.406 6 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(2R,3S)-2,3-dimethyl-1-piperidyl]butanamide (2S)-2-(cyclopropylamino)-4-[(2R…

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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 3.62 -39 4 4 1 60 254.398 6 ↓
Lo Low (pH 4.5-6) 1.52 4.54 -111.16 5 4 2 64 255.406 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-4-[(2R,3R)-2,3-dimethyl-1-piperidyl]butanoic (2S)-2-(cyclopropylamino)-4-[(2R…

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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) 0.02 8.42 -76.18 3 4 1 61 255.382 6 ↓
Mid Mid (pH 6-8) 0.02 7.48 -45.72 2 4 0 57 254.374 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-4-[(2R,3S)-2,3-dimethyl-1-piperidyl]butanoic (2S)-2-(cyclopropylamino)-4-[(2R…

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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) 0.02 8.4 -76.37 3 4 1 61 255.382 6 ↓
Mid Mid (pH 6-8) 0.02 7.46 -45.99 2 4 0 57 254.374 6 ↓

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) 2.09 7.29 -35.76 2 4 1 43 269.409 7 ↓

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) 2.09 7.58 -35.3 2 4 1 43 269.409 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) 3.38 8.96 -43.47 2 4 1 43 297.463 10 ↓

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) 3.38 9.08 -38.34 2 4 1 43 297.463 10 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-(4-propyl-1-piperidyl)butanamide (2S)-2-(cyclopropylamino)-4-(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) 2.44 4.7 -42.38 4 4 1 60 268.425 8 ↓
Lo Low (pH 4.5-6) 2.44 5.62 -114.56 5 4 2 64 269.433 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-4-(4-propyl-1-piperidyl)butanamide (2R)-2-(cyclopropylamino)-4-(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) 2.44 4.66 -48.47 4 4 1 60 268.425 8 ↓
Lo Low (pH 4.5-6) 2.44 5.63 -114.6 5 4 2 64 269.433 8 ↓

Parameters Provided:

ring.id = 16408
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 = 16408 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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