UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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) 1.41 8.01 -93.28 3 5 2 51 299.459 10 ↓
Mid Mid (pH 6-8) 1.41 6.29 -32.53 2 5 1 46 298.451 10 ↓
Mid Mid (pH 6-8) 1.41 6.6 -36.45 2 5 1 46 298.451 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) 1.41 7.66 -87.85 3 5 2 51 299.459 10 ↓
Mid Mid (pH 6-8) 1.41 6.46 -38.98 2 5 1 46 298.451 10 ↓
Mid Mid (pH 6-8) 1.41 6.17 -37.56 2 5 1 46 298.451 10 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(2S)-2-(dimethylaminomethyl)pyrrolidin-1-yl]butanamide (2S)-2-(cyclopropylamino)-4-[(2S…

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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) 0.46 3.13 -96.03 5 5 2 67 270.421 8 ↓
Hi High (pH 8-9.5) 0.46 2.23 -40.99 4 5 1 63 269.413 8 ↓
Hi High (pH 8-9.5) 0.46 1.84 -36.03 4 5 1 63 269.413 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(2R)-2-(dimethylaminomethyl)pyrrolidin-1-yl]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) 0.46 3.16 -99.25 5 5 2 67 270.421 8 ↓
Hi High (pH 8-9.5) 0.46 1.9 -37.69 4 5 1 63 269.413 8 ↓
Hi High (pH 8-9.5) 0.46 2.23 -35.32 4 5 1 63 269.413 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(2S)-2-(dimethylaminomethyl)pyrrolidin-1-yl]butanoic (2S)-2-(cyclopropylamino)-4-[(2S…

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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) -1.04 7.06 -68.87 3 5 1 64 270.397 8 ↓
Mid Mid (pH 6-8) -1.04 5.81 -46.11 2 5 0 60 269.389 8 ↓
Mid Mid (pH 6-8) -1.04 4.4 -34.71 2 5 0 63 269.389 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(2R)-2-(dimethylaminomethyl)pyrrolidin-1-yl]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) -1.04 7.08 -79.39 3 5 1 64 270.397 8 ↓
Mid Mid (pH 6-8) -1.04 4.27 -33.5 2 5 0 63 269.389 8 ↓
Mid Mid (pH 6-8) -1.04 5.68 -45.66 2 5 0 60 269.389 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) 1.03 7.06 -85.53 3 5 2 51 285.432 9 ↓
Mid Mid (pH 6-8) 1.03 6.18 -36.31 2 5 1 46 284.424 9 ↓
Mid Mid (pH 6-8) 1.03 5.14 -37.47 2 5 1 46 284.424 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) 1.03 6.53 -85.73 3 5 2 51 285.432 9 ↓
Mid Mid (pH 6-8) 1.03 5.21 -38.18 2 5 1 46 284.424 9 ↓
Mid Mid (pH 6-8) 1.03 6.19 -33.84 2 5 1 46 284.424 9 ↓

Analogs

52294086
52294086
52294089
52294089
52294092
52294092
52294094
52294094

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Popular Name: N-[(2S)-3-[(2R)-2-ethylpyrrolidin-1-yl]-2-methyl-propyl]cyclopropanamine N-[(2S)-3-[(2R)-2-ethylpyrrolidi…

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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) 2.51 8.3 -98.25 3 2 2 21 212.381 6 ↓
Mid Mid (pH 6-8) 2.51 6.69 -32.52 2 2 1 20 211.373 6 ↓

Analogs

52294086
52294086
52294089
52294089
52294092
52294092
52294094
52294094

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Popular Name: N-[(2S)-3-[(2S)-2-ethylpyrrolidin-1-yl]-2-methyl-propyl]cyclopropanamine N-[(2S)-3-[(2S)-2-ethylpyrrolidi…

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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) 2.51 8.35 -94.58 3 2 2 21 212.381 6 ↓
Mid Mid (pH 6-8) 2.51 6.7 -34.11 2 2 1 20 211.373 6 ↓

Analogs

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Popular Name: N-[(3S)-3-[(2R)-2-ethylpyrrolidin-1-yl]butyl]cyclopropanamine N-[(3S)-3-[(2R)-2-ethylpyrrolidi…

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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) 2.36 7.69 -94.96 3 2 2 21 212.381 6 ↓
Hi High (pH 8-9.5) 2.36 6.4 -28.47 2 2 1 16 211.373 6 ↓

Analogs

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Popular Name: N-[(3S)-3-[(2S)-2-ethylpyrrolidin-1-yl]butyl]cyclopropanamine N-[(3S)-3-[(2S)-2-ethylpyrrolidi…

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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) 2.36 7.1 -99.81 3 2 2 21 212.381 6 ↓
Hi High (pH 8-9.5) 2.36 5.83 -29.87 2 2 1 16 211.373 6 ↓

Analogs

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Popular Name: N-[(2S)-2-methyl-3-[(2R)-2-methylpyrrolidin-1-yl]propyl]cyclopropanamine N-[(2S)-2-methyl-3-[(2R)-2-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) 1.97 7.53 -97.89 3 2 2 21 198.354 5 ↓

Analogs

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Popular Name: N-[(2S)-2-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]propyl]cyclopropanamine N-[(2S)-2-methyl-3-[(2S)-2-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) 1.97 7.17 -99.11 3 2 2 21 198.354 5 ↓

Analogs

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Popular Name: N-[(3S)-3-[(2R)-2-methylpyrrolidin-1-yl]butyl]cyclopropanamine N-[(3S)-3-[(2R)-2-methylpyrrolid…

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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 6.84 -98.11 3 2 2 21 198.354 5 ↓
Hi High (pH 8-9.5) 1.83 5.56 -28.11 2 2 1 16 197.346 5 ↓

Analogs

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Popular Name: N-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]butyl]cyclopropanamine N-[(3S)-3-[(2S)-2-methylpyrrolid…

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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 7.05 -97.92 3 2 2 21 198.354 5 ↓
Hi High (pH 8-9.5) 1.83 5.77 -28.25 2 2 1 16 197.346 5 ↓

Analogs

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Popular Name: N-[(2S)-2-methyl-3-pyrrolidin-1-yl-propyl]cyclopropanamine N-[(2S)-2-methyl-3-pyrrolidin-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) 1.64 6.92 -94.55 3 2 2 21 184.327 5 ↓

Analogs

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Popular Name: N-[(2R)-2-methyl-3-pyrrolidin-1-yl-propyl]cyclopropanamine N-[(2R)-2-methyl-3-pyrrolidin-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) 1.64 6.9 -98.48 3 2 2 21 184.327 5 ↓

Analogs

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Popular Name: N-[(3S)-3-pyrrolidin-1-ylbutyl]cyclopropanamine N-[(3S)-3-pyrrolidin-1-ylbutyl]c…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.50 6.57 -94.97 3 2 2 21 184.327 5 ↓
Hi High (pH 8-9.5) 1.50 5.27 -30.13 2 2 1 16 183.319 5 ↓

Analogs

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Popular Name: N-[(3R)-3-pyrrolidin-1-ylbutyl]cyclopropanamine N-[(3R)-3-pyrrolidin-1-ylbutyl]c…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.50 6.48 -99.72 3 2 2 21 184.327 5 ↓
Hi High (pH 8-9.5) 1.50 5.19 -30.84 2 2 1 16 183.319 5 ↓

Analogs

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Popular Name: N-[(2S)-2-methyl-3-[(3R)-3-methylpyrrolidin-1-yl]propyl]cyclopropanamine N-[(2S)-2-methyl-3-[(3R)-3-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) 2.12 7.49 -95.84 3 2 2 21 198.354 5 ↓
Mid Mid (pH 6-8) 2.12 5.4 -34.13 2 2 1 20 197.346 5 ↓

Analogs

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Popular Name: N-[(2S)-2-methyl-3-[(3S)-3-methylpyrrolidin-1-yl]propyl]cyclopropanamine N-[(2S)-2-methyl-3-[(3S)-3-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) 2.12 7.51 -100.61 3 2 2 21 198.354 5 ↓
Mid Mid (pH 6-8) 2.12 5.43 -31.78 2 2 1 20 197.346 5 ↓

Analogs

42372059
42372059
42372060
42372060

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Popular Name: N-[(3S)-3-[(3R)-3-methylpyrrolidin-1-yl]butyl]cyclopropanamine N-[(3S)-3-[(3R)-3-methylpyrrolid…

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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) 1.97 7.12 -96.17 3 2 2 21 198.354 5 ↓

Analogs

42372059
42372059
42372060
42372060

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Popular Name: N-[(3S)-3-[(3S)-3-methylpyrrolidin-1-yl]butyl]cyclopropanamine N-[(3S)-3-[(3S)-3-methylpyrrolid…

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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) 1.97 7.19 -96.35 3 2 2 21 198.354 5 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.00 1.69 -80.53 4 4 2 45 229.368 6 ↓
Mid Mid (pH 6-8) 0.00 1.77 -100.02 4 4 2 45 229.368 6 ↓
Mid Mid (pH 6-8) 0.00 -0.72 -36.57 3 4 1 43 228.36 6 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.00 1.99 -81.09 4 4 2 45 229.368 6 ↓
Mid Mid (pH 6-8) 0.00 -0.39 -36.58 3 4 1 43 228.36 6 ↓
Mid Mid (pH 6-8) 0.00 2.04 -101.09 4 4 2 45 229.368 6 ↓

Analogs

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

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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) 0.91 4.86 -79.49 3 3 2 24 213.369 6 ↓
Hi High (pH 8-9.5) 0.91 2.45 -35.39 2 3 1 23 212.361 6 ↓
Lo Low (pH 4.5-6) 0.91 7.32 -182.65 4 3 3 25 214.377 6 ↓

Analogs

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

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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) 0.91 4.87 -80.07 3 3 2 24 213.369 6 ↓
Hi High (pH 8-9.5) 0.91 2.48 -35.14 2 3 1 23 212.361 6 ↓
Lo Low (pH 4.5-6) 0.91 7.33 -181.69 4 3 3 25 214.377 6 ↓

Analogs

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Popular Name: (3R)-1-[3-(cyclopropylamino)propyl]-N,N-diethyl-pyrrolidin-3-amine (3R)-1-[3-(cyclopropylamino)prop…

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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 5.91 -78.39 3 3 2 24 241.423 8 ↓
Hi High (pH 8-9.5) 1.66 3.78 -34.93 2 3 1 23 240.415 8 ↓
Lo Low (pH 4.5-6) 1.66 8.35 -184.8 4 3 3 25 242.431 8 ↓

Analogs

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Popular Name: (3S)-1-[3-(cyclopropylamino)propyl]-N,N-diethyl-pyrrolidin-3-amine (3S)-1-[3-(cyclopropylamino)prop…

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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 5.92 -79.04 3 3 2 24 241.423 8 ↓
Hi High (pH 8-9.5) 1.66 3.74 -34.63 2 3 1 23 240.415 8 ↓
Lo Low (pH 4.5-6) 1.66 8.34 -183.7 4 3 3 25 242.431 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]butanenitrile (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) 0.68 4.14 -38.24 2 4 1 43 237.371 6 ↓
Hi High (pH 8-9.5) 0.68 1.74 -4.54 1 4 0 42 236.363 6 ↓
Mid Mid (pH 6-8) 0.68 5.08 -97.04 3 4 2 48 238.379 6 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]butanenitrile (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) 0.68 4.14 -38.08 2 4 1 43 237.371 6 ↓
Hi High (pH 8-9.5) 0.68 1.75 -4.99 1 4 0 42 236.363 6 ↓
Mid Mid (pH 6-8) 0.68 5.12 -96.6 3 4 2 48 238.379 6 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-butanenitrile (2R)-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) 1.13 3.85 -37.66 2 4 1 43 251.398 6 ↓
Hi High (pH 8-9.5) 1.13 1.45 -6.4 1 4 0 42 250.39 6 ↓
Mid Mid (pH 6-8) 1.13 5.01 -87.51 3 4 2 48 252.406 6 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-butanenitrile (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) 1.13 3.82 -37.36 2 4 1 43 251.398 6 ↓
Hi High (pH 8-9.5) 1.13 1.42 -4.59 1 4 0 42 250.39 6 ↓
Mid Mid (pH 6-8) 1.13 4.96 -89.51 3 4 2 48 252.406 6 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(3R)-3-(diethylamino)pyrrolidin-1-yl]butanenitrile (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) 1.44 5.15 -35.11 2 4 1 43 265.425 8 ↓
Hi High (pH 8-9.5) 1.44 3.02 -4 1 4 0 42 264.417 8 ↓
Mid Mid (pH 6-8) 1.44 6.06 -94.09 3 4 2 48 266.433 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(3S)-3-(diethylamino)pyrrolidin-1-yl]butanenitrile (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) 1.44 5.17 -36.09 2 4 1 43 265.425 8 ↓
Hi High (pH 8-9.5) 1.44 2.99 -4.16 1 4 0 42 264.417 8 ↓
Mid Mid (pH 6-8) 1.44 6.05 -97 3 4 2 48 266.433 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-2-methyl-butanenitrile (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) 1.88 4.92 -34.21 2 4 1 43 279.452 8 ↓
Hi High (pH 8-9.5) 1.88 2.79 -4.55 1 4 0 42 278.444 8 ↓
Mid Mid (pH 6-8) 1.88 6.04 -87.51 3 4 2 48 280.46 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(3S)-3-(diethylamino)pyrrolidin-1-yl]-2-methyl-butanenitrile (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) 1.88 4.98 -34.38 2 4 1 43 279.452 8 ↓
Hi High (pH 8-9.5) 1.88 2.9 -3.98 1 4 0 42 278.444 8 ↓
Mid Mid (pH 6-8) 1.88 6.07 -86.55 3 4 2 48 280.46 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) 0.76 5.48 -86 3 5 2 51 271.405 8 ↓
Hi High (pH 8-9.5) 0.76 1.53 -5.46 1 5 0 45 269.389 8 ↓
Mid Mid (pH 6-8) 0.76 4.56 -35.92 2 5 1 46 270.397 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) 0.76 5.51 -82.11 3 5 2 51 271.405 8 ↓
Hi High (pH 8-9.5) 0.76 1.58 -5.6 1 5 0 45 269.389 8 ↓
Mid Mid (pH 6-8) 0.76 4.64 -36.48 2 5 1 46 270.397 8 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-butanoic (2R)-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) -1.39 5.34 -59.72 3 5 1 64 270.397 7 ↓
Hi High (pH 8-9.5) -1.39 2.95 -32.78 2 5 0 63 269.389 7 ↓
Lo Low (pH 4.5-6) -1.39 7.8 -128.75 4 5 2 66 271.405 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-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) -1.39 5.33 -62.04 3 5 1 64 270.397 7 ↓
Hi High (pH 8-9.5) -1.39 2.92 -33.71 2 5 0 63 269.389 7 ↓
Lo Low (pH 4.5-6) -1.39 7.84 -130.26 4 5 2 66 271.405 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) 1.21 5.78 -86.76 3 5 2 51 285.432 8 ↓
Hi High (pH 8-9.5) 1.21 2.51 -5.07 1 5 0 45 283.416 8 ↓
Mid Mid (pH 6-8) 1.21 4.59 -35.88 2 5 1 46 284.424 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) 1.21 5.78 -90.12 3 5 2 51 285.432 8 ↓
Hi High (pH 8-9.5) 1.21 2.34 -5.26 1 5 0 45 283.416 8 ↓
Mid Mid (pH 6-8) 1.21 4.49 -35.52 2 5 1 46 284.424 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) 1.58 6.65 -88.73 3 5 2 51 299.459 9 ↓
Hi High (pH 8-9.5) 1.58 3.36 -4.45 1 5 0 45 297.443 9 ↓
Mid Mid (pH 6-8) 1.58 5.75 -37.33 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) 1.58 6.71 -89.81 3 5 2 51 299.459 9 ↓
Hi High (pH 8-9.5) 1.58 3.26 -5.1 1 5 0 45 297.443 9 ↓
Mid Mid (pH 6-8) 1.58 5.65 -40.23 2 5 1 46 298.451 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-butanamide (2R)-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) 0.08 1.88 -85.67 5 5 2 67 270.421 7 ↓
Hi High (pH 8-9.5) 0.08 -1.73 -5.99 3 5 0 62 268.405 7 ↓
Mid Mid (pH 6-8) 0.08 0.67 -35.71 4 5 1 63 269.413 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-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) 0.08 1.71 -86.21 5 5 2 67 270.421 7 ↓
Hi High (pH 8-9.5) 0.08 -1.81 -6.47 3 5 0 62 268.405 7 ↓
Mid Mid (pH 6-8) 0.08 0.59 -36.66 4 5 1 63 269.413 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) 1.14 6.35 -87.67 3 5 2 51 285.432 9 ↓
Hi High (pH 8-9.5) 1.14 2.53 -3.83 1 5 0 45 283.416 9 ↓
Mid Mid (pH 6-8) 1.14 4.93 -37.04 2 5 1 46 284.424 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) 1.14 6.39 -82.11 3 5 2 51 285.432 9 ↓
Hi High (pH 8-9.5) 1.14 2.48 -5.6 1 5 0 45 283.416 9 ↓
Mid Mid (pH 6-8) 1.14 4.87 -38.72 2 5 1 46 284.424 9 ↓

Parameters Provided:

ring.id = 124670
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 = 124670 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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