UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]cyclopropanamine N-[2-[4-(2,2,2-trifluoroethyl)pi…

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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) 1.31 2.64 -37.63 2 3 1 23 252.304 6 ↓
Lo Low (pH 4.5-6) 1.31 4.9 -115.32 3 3 2 24 253.312 6 ↓

Analogs

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Popular Name: N-[(2S)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]cyclopropanamine N-[(2S)-2-[4-(2,2,2-trifluoroeth…

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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 3.68 -37.1 2 3 1 23 266.331 6 ↓
Lo Low (pH 4.5-6) 1.64 5.49 -117.45 3 3 2 24 267.339 6 ↓

Analogs

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Popular Name: N-[(2R)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]cyclopropanamine N-[(2R)-2-[4-(2,2,2-trifluoroeth…

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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 3.61 -36.47 2 3 1 23 266.331 6 ↓
Lo Low (pH 4.5-6) 1.64 5.5 -116.78 3 3 2 24 267.339 6 ↓

Analogs

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Popular Name: N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]cyclopropanamine N-[(2S)-3-methyl-2-(4-methylpipe…

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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) 1.49 5.76 -88.72 3 3 2 24 227.396 5 ↓
Mid Mid (pH 6-8) 1.49 3.72 -32.98 2 3 1 23 226.388 5 ↓
Mid Mid (pH 6-8) 1.49 5.05 -110.95 3 3 2 24 227.396 5 ↓

Analogs

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Popular Name: N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]cyclopropanamine N-[(2R)-3-methyl-2-(4-methylpipe…

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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) 1.49 5.62 -88.96 3 3 2 24 227.396 5 ↓
Mid Mid (pH 6-8) 1.49 3.82 -33.71 2 3 1 23 226.388 5 ↓
Mid Mid (pH 6-8) 1.49 5.73 -104.93 3 3 2 24 227.396 5 ↓

Analogs

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Popular Name: N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]cyclopropanamine N-[(2S)-2-(4-methylpiperazin-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.72 4.59 -86.96 3 3 2 24 199.342 4 ↓
Mid Mid (pH 6-8) 0.72 2.23 -33.42 2 3 1 23 198.334 4 ↓
Mid Mid (pH 6-8) 0.72 4.16 -109.59 3 3 2 24 199.342 4 ↓

Analogs

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Popular Name: N-[(2R)-2-(4-methylpiperazin-1-yl)propyl]cyclopropanamine N-[(2R)-2-(4-methylpiperazin-1-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.72 4.65 -87.17 3 3 2 24 199.342 4 ↓
Mid Mid (pH 6-8) 0.72 2.3 -33.47 2 3 1 23 198.334 4 ↓
Mid Mid (pH 6-8) 0.72 4.18 -109.71 3 3 2 24 199.342 4 ↓

Analogs

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Popular Name: N-[(2S)-2-(4-methylpiperazin-1-yl)butyl]cyclopropanamine N-[(2S)-2-(4-methylpiperazin-1-y…

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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) 1.25 5.31 -87.58 3 3 2 24 213.369 5 ↓
Mid Mid (pH 6-8) 1.25 2.95 -33.39 2 3 1 23 212.361 5 ↓
Mid Mid (pH 6-8) 1.25 4.65 -110.92 3 3 2 24 213.369 5 ↓

Analogs

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Popular Name: N-[(2R)-2-(4-methylpiperazin-1-yl)butyl]cyclopropanamine N-[(2R)-2-(4-methylpiperazin-1-y…

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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) 1.25 5.34 -88.17 3 3 2 24 213.369 5 ↓
Mid Mid (pH 6-8) 1.25 5.25 -104.58 3 3 2 24 213.369 5 ↓
Mid Mid (pH 6-8) 1.25 2.96 -33.58 2 3 1 23 212.361 5 ↓

Analogs

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Popular Name: N-[(2R)-3-methyl-2-(4-propylpiperazin-1-yl)butyl]cyclopropanamine N-[(2R)-3-methyl-2-(4-propylpipe…

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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) 2.37 7.1 -89.97 3 3 2 24 255.45 7 ↓
Hi High (pH 8-9.5) 2.37 4.83 -33.44 2 3 1 23 254.442 7 ↓
Mid Mid (pH 6-8) 2.37 7.21 -105.14 3 3 2 24 255.45 7 ↓

Analogs

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Popular Name: N-[(2S)-3-methyl-2-(4-propylpiperazin-1-yl)butyl]cyclopropanamine N-[(2S)-3-methyl-2-(4-propylpipe…

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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) 2.37 7.01 -90.27 3 3 2 24 255.45 7 ↓
Hi High (pH 8-9.5) 2.37 4.76 -33.31 2 3 1 23 254.442 7 ↓
Mid Mid (pH 6-8) 2.37 7.24 -104.49 3 3 2 24 255.45 7 ↓

Analogs

43967816
43967816
43967818
43967818
43967819
43967819
43967821
43967821

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(4-propylpiperazin-1-yl)propyl]cyclopropanamine N-[(2S)-2-(4-propylpiperazin-1-y…

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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) 1.59 6.14 -88.47 3 3 2 24 227.396 6 ↓
Hi High (pH 8-9.5) 1.59 3.88 -33.09 2 3 1 23 226.388 6 ↓

Analogs

43967816
43967816
43967818
43967818
43967819
43967819
43967821
43967821

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(4-propylpiperazin-1-yl)propyl]cyclopropanamine N-[(2R)-2-(4-propylpiperazin-1-y…

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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) 1.59 6.03 -88.28 3 3 2 24 227.396 6 ↓
Hi High (pH 8-9.5) 1.59 3.78 -33.28 2 3 1 23 226.388 6 ↓

Analogs

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Popular Name: N-[(2R)-2-(4-ethylpiperazin-1-yl)-3-methyl-butyl]cyclopropanamine N-[(2R)-2-(4-ethylpiperazin-1-yl…

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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 6.36 -88.6 3 3 2 24 241.423 6 ↓
Hi High (pH 8-9.5) 1.87 4.08 -33.48 2 3 1 23 240.415 6 ↓
Mid Mid (pH 6-8) 1.87 6.53 -105.56 3 3 2 24 241.423 6 ↓

Analogs

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Popular Name: N-[(2S)-2-(4-ethylpiperazin-1-yl)-3-methyl-butyl]cyclopropanamine N-[(2S)-2-(4-ethylpiperazin-1-yl…

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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 6.27 -88.99 3 3 2 24 241.423 6 ↓
Hi High (pH 8-9.5) 1.87 4.01 -33.34 2 3 1 23 240.415 6 ↓
Mid Mid (pH 6-8) 1.87 5.91 -111.79 3 3 2 24 241.423 6 ↓

Analogs

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Popular Name: N-[(2S)-2-(4-ethylpiperazin-1-yl)propyl]cyclopropanamine N-[(2S)-2-(4-ethylpiperazin-1-yl…

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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) 1.09 5.4 -87.17 3 3 2 24 213.369 5 ↓
Mid Mid (pH 6-8) 1.09 3.12 -33.15 2 3 1 23 212.361 5 ↓
Mid Mid (pH 6-8) 1.09 4.98 -110.43 3 3 2 24 213.369 5 ↓

Analogs

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Popular Name: N-[(2R)-2-(4-ethylpiperazin-1-yl)propyl]cyclopropanamine N-[(2R)-2-(4-ethylpiperazin-1-yl…

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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) 1.09 5.29 -86.91 3 3 2 24 213.369 5 ↓
Mid Mid (pH 6-8) 1.09 3.02 -33.32 2 3 1 23 212.361 5 ↓
Mid Mid (pH 6-8) 1.09 4.97 -110.29 3 3 2 24 213.369 5 ↓

Analogs

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Popular Name: N-[(2S)-2-(4-ethylpiperazin-1-yl)butyl]cyclopropanamine N-[(2S)-2-(4-ethylpiperazin-1-yl…

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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) 1.63 5.99 -87.6 3 3 2 24 227.396 6 ↓
Mid Mid (pH 6-8) 1.63 3.72 -33.22 2 3 1 23 226.388 6 ↓
Mid Mid (pH 6-8) 1.63 5.44 -111.59 3 3 2 24 227.396 6 ↓

Analogs

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Popular Name: N-[(2R)-2-(4-ethylpiperazin-1-yl)butyl]cyclopropanamine N-[(2R)-2-(4-ethylpiperazin-1-yl…

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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) 1.63 6.01 -88.35 3 3 2 24 227.396 6 ↓
Mid Mid (pH 6-8) 1.63 3.73 -33.44 2 3 1 23 226.388 6 ↓
Mid Mid (pH 6-8) 1.63 6.04 -105.32 3 3 2 24 227.396 6 ↓

Analogs

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Popular Name: N-[(2S)-2-(4-isopropylpiperazin-1-yl)-3-methyl-butyl]cyclopropanamine N-[(2S)-2-(4-isopropylpiperazin-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 6.96 -88.35 3 3 2 24 255.45 6 ↓

Analogs

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Popular Name: N-[(2R)-2-(4-isopropylpiperazin-1-yl)-3-methyl-butyl]cyclopropanamine N-[(2R)-2-(4-isopropylpiperazin-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.17 6.81 -88.55 3 3 2 24 255.45 6 ↓

Analogs

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Popular Name: N-[(2S)-2-(4-isopropylpiperazin-1-yl)propyl]cyclopropanamine N-[(2S)-2-(4-isopropylpiperazin-…

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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 5.78 -86.62 3 3 2 24 227.396 5 ↓

Analogs

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Popular Name: N-[(2R)-2-(4-isopropylpiperazin-1-yl)propyl]cyclopropanamine N-[(2R)-2-(4-isopropylpiperazin-…

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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 5.85 -86.79 3 3 2 24 227.396 5 ↓

Analogs

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Popular Name: N-[(2S)-2-(4-tert-butylpiperazin-1-yl)-3-methyl-butyl]cyclopropanamine N-[(2S)-2-(4-tert-butylpiperazin…

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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) 2.68 7.18 -87.62 3 3 2 24 269.477 6 ↓
Hi High (pH 8-9.5) 2.68 5.03 -33.13 2 3 1 23 268.469 6 ↓

Analogs

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Popular Name: N-[(2R)-2-(4-tert-butylpiperazin-1-yl)-3-methyl-butyl]cyclopropanamine N-[(2R)-2-(4-tert-butylpiperazin…

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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) 2.68 7.03 -87.9 3 3 2 24 269.477 6 ↓
Hi High (pH 8-9.5) 2.68 4.9 -33.28 2 3 1 23 268.469 6 ↓

Analogs

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Popular Name: N-[(2S)-2-(4-tert-butylpiperazin-1-yl)propyl]cyclopropanamine N-[(2S)-2-(4-tert-butylpiperazin…

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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) 1.90 6 -85.9 3 3 2 24 241.423 5 ↓
Hi High (pH 8-9.5) 1.90 3.88 -33.1 2 3 1 23 240.415 5 ↓

Analogs

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Popular Name: N-[(2R)-2-(4-tert-butylpiperazin-1-yl)propyl]cyclopropanamine N-[(2R)-2-(4-tert-butylpiperazin…

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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) 1.90 6.07 -86.1 3 3 2 24 241.423 5 ↓
Hi High (pH 8-9.5) 1.90 3.95 -33.2 2 3 1 23 240.415 5 ↓

Analogs

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Popular Name: N-[(2S)-2-(4-tert-butylpiperazin-1-yl)butyl]cyclopropanamine N-[(2S)-2-(4-tert-butylpiperazin…

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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 6.72 -86.45 3 3 2 24 255.45 6 ↓
Hi High (pH 8-9.5) 2.44 4.6 -33.01 2 3 1 23 254.442 6 ↓

Analogs

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Popular Name: N-[(2R)-2-(4-tert-butylpiperazin-1-yl)butyl]cyclopropanamine N-[(2R)-2-(4-tert-butylpiperazin…

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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 6.75 -87.11 3 3 2 24 255.45 6 ↓
Hi High (pH 8-9.5) 2.44 4.61 -33.28 2 3 1 23 254.442 6 ↓

Analogs

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Popular Name: N-[2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethyl]cyclopropanamine N-[2-[4-[(1R)-1-methylpropyl]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) 1.59 5.47 -84.56 3 3 2 24 227.396 6 ↓
Hi High (pH 8-9.5) 1.59 3.55 -34.92 2 3 1 23 226.388 6 ↓

Analogs

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Popular Name: N-[2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]ethyl]cyclopropanamine N-[2-[4-[(1S)-1-methylpropyl]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) 1.59 5.48 -84.43 3 3 2 24 227.396 6 ↓
Hi High (pH 8-9.5) 1.59 3.56 -34.97 2 3 1 23 226.388 6 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-2-methyl-3-[4-[(1R)-1-methylpropyl]piperazin-1-yl]propanenitrile (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) 1.81 5.31 -32.65 2 4 1 43 265.425 6 ↓
Hi High (pH 8-9.5) 1.81 3.41 -3.79 1 4 0 42 264.417 6 ↓
Lo Low (pH 4.5-6) 1.81 6.39 -92.79 3 4 2 48 266.433 6 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-2-methyl-3-[4-[(1S)-1-methylpropyl]piperazin-1-yl]propanenitrile (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) 1.81 6.59 -36.44 2 4 1 43 265.425 6 ↓
Hi High (pH 8-9.5) 1.81 4.71 -3.14 1 4 0 42 264.417 6 ↓
Lo Low (pH 4.5-6) 1.81 6.46 -93.35 3 4 2 48 266.433 6 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-2-methyl-3-[4-[(1R)-1-methylpropyl]piperazin-1-yl]propanenitrile (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) 1.81 4.95 -33.68 2 4 1 43 265.425 6 ↓
Hi High (pH 8-9.5) 1.81 3.04 -6.33 1 4 0 42 264.417 6 ↓
Lo Low (pH 4.5-6) 1.81 6.5 -93.68 3 4 2 48 266.433 6 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-2-methyl-3-[4-[(1S)-1-methylpropyl]piperazin-1-yl]propanenitrile (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) 1.81 6.33 -35.02 2 4 1 43 265.425 6 ↓
Hi High (pH 8-9.5) 1.81 4.44 -6.58 1 4 0 42 264.417 6 ↓
Lo Low (pH 4.5-6) 1.81 6.34 -92.99 3 4 2 48 266.433 6 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-2-methyl-3-[4-[(1R)-1-methylpropyl]piperazin-1-yl]propanoic (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) -0.71 6.91 -58.29 3 5 1 64 284.424 7 ↓
Hi High (pH 8-9.5) -0.71 5.68 -32.56 2 5 0 60 283.416 7 ↓
Hi High (pH 8-9.5) -0.71 5.04 -32.61 2 5 0 63 283.416 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-2-methyl-3-[4-[(1S)-1-methylpropyl]piperazin-1-yl]propanoic (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) -0.71 6.86 -60.14 3 5 1 64 284.424 7 ↓
Hi High (pH 8-9.5) -0.71 7.01 -38.96 2 5 0 60 283.416 7 ↓
Hi High (pH 8-9.5) -0.71 4.99 -32.78 2 5 0 63 283.416 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-2-methyl-3-[4-[(1R)-1-methylpropyl]piperazin-1-yl]propanoic (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) -0.71 6.9 -58.8 3 5 1 64 284.424 7 ↓
Hi High (pH 8-9.5) -0.71 6.94 -32.4 2 5 0 60 283.416 7 ↓
Hi High (pH 8-9.5) -0.71 4.99 -31.06 2 5 0 63 283.416 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-2-methyl-3-[4-[(1S)-1-methylpropyl]piperazin-1-yl]propanoic (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) -0.71 6.86 -57.47 3 5 1 64 284.424 7 ↓
Hi High (pH 8-9.5) -0.71 4.99 -30.93 2 5 0 63 283.416 7 ↓
Hi High (pH 8-9.5) -0.71 6.98 -32.65 2 5 0 60 283.416 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) 1.89 6.12 -34.96 2 5 1 46 298.451 8 ↓
Hi High (pH 8-9.5) 1.89 4.07 -3.51 1 5 0 45 297.443 8 ↓
Mid Mid (pH 6-8) 1.89 7.22 -90.82 3 5 2 51 299.459 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) 1.89 7.2 -34.75 2 5 1 46 298.451 8 ↓
Hi High (pH 8-9.5) 1.89 5.31 -3.36 1 5 0 45 297.443 8 ↓
Mid Mid (pH 6-8) 1.89 7.13 -85.41 3 5 2 51 299.459 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) 1.89 7.26 -34.54 2 5 1 46 298.451 8 ↓
Hi High (pH 8-9.5) 1.89 5.3 -4.51 1 5 0 45 297.443 8 ↓
Mid Mid (pH 6-8) 1.89 7.28 -85.65 3 5 2 51 299.459 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) 1.89 7.14 -34.62 2 5 1 46 298.451 8 ↓
Hi High (pH 8-9.5) 1.89 5.24 -4.49 1 5 0 45 297.443 8 ↓
Mid Mid (pH 6-8) 1.89 7.16 -85.73 3 5 2 51 299.459 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-2-methyl-3-[4-[(1R)-1-methylpropyl]piperazin-1-yl]propanamide (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) 0.76 3.08 -88.95 5 5 2 67 284.448 7 ↓
Hi High (pH 8-9.5) 0.76 3.27 -38.48 4 5 1 63 283.44 7 ↓
Hi High (pH 8-9.5) 0.76 1.48 -5.97 3 5 0 62 282.432 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-2-methyl-3-[4-[(1S)-1-methylpropyl]piperazin-1-yl]propanamide (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) 0.76 3.13 -88.66 5 5 2 67 284.448 7 ↓
Hi High (pH 8-9.5) 0.76 1.44 -5.95 3 5 0 62 282.432 7 ↓
Hi High (pH 8-9.5) 0.76 1.25 -41.97 4 5 1 66 283.44 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-2-methyl-3-[4-[(1R)-1-methylpropyl]piperazin-1-yl]propanamide (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) 0.76 3.25 -89.2 5 5 2 67 284.448 7 ↓
Hi High (pH 8-9.5) 0.76 1.68 -5.19 3 5 0 62 282.432 7 ↓
Hi High (pH 8-9.5) 0.76 1.26 -42.17 4 5 1 66 283.44 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-2-methyl-3-[4-[(1S)-1-methylpropyl]piperazin-1-yl]propanamide (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) 0.76 3.36 -89.25 5 5 2 67 284.448 7 ↓
Hi High (pH 8-9.5) 0.76 3.72 -36.97 4 5 1 63 283.44 7 ↓
Hi High (pH 8-9.5) 0.76 1.61 -5.16 3 5 0 62 282.432 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) 1.44 5.07 -38.05 2 5 1 46 284.424 8 ↓
Hi High (pH 8-9.5) 1.44 3.43 -3.15 1 5 0 45 283.416 8 ↓
Mid Mid (pH 6-8) 1.44 6.48 -89.12 3 5 2 51 285.432 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) 1.44 5.05 -38.15 2 5 1 46 284.424 8 ↓
Hi High (pH 8-9.5) 1.44 3.39 -3.19 1 5 0 45 283.416 8 ↓
Mid Mid (pH 6-8) 1.44 6.81 -91.63 3 5 2 51 285.432 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) 1.44 4.75 -34.52 2 5 1 46 284.424 8 ↓
Hi High (pH 8-9.5) 1.44 4.15 -4.56 1 5 0 45 283.416 8 ↓
Mid Mid (pH 6-8) 1.44 6.85 -91.88 3 5 2 51 285.432 8 ↓

Parameters Provided:

ring.id = 46592
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 = 46592 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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