UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S,2S)-2-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]cyclopentanol (1S,2S)-2-[[methyl-[(1S)-1-(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) 2.83 6.02 -29.99 2 2 1 25 240.392 4 ↓
Mid Mid (pH 6-8) 2.83 3.8 -3.05 1 2 0 23 239.384 4 ↓

Analogs

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Popular Name: (1S,2S)-2-[[methyl-[(1R)-1-(2-thienyl)ethyl]amino]methyl]cyclopentanol (1S,2S)-2-[[methyl-[(1R)-1-(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) 2.83 6.29 -29.67 2 2 1 25 240.392 4 ↓
Mid Mid (pH 6-8) 2.83 4.1 -2.98 1 2 0 23 239.384 4 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]cyclopentanol (1S,2S)-2-[[(5-chloro-2-thienyl)…

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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) 3.08 6.37 -36.02 2 2 1 25 260.81 4 ↓
Mid Mid (pH 6-8) 3.08 4.15 -2.6 1 2 0 23 259.802 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[[(5-chloro-2-thienyl)methyl-methyl-amino]methyl]cyclopentanol (1S,2R)-2-[[(5-chloro-2-thienyl)…

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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) 3.08 6.2 -39.4 2 2 1 25 260.81 4 ↓
Mid Mid (pH 6-8) 3.08 3.94 -3.36 1 2 0 23 259.802 4 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(4-bromo-2-thienyl)methyl-methyl-amino]methyl]cyclopentanol (1S,2S)-2-[[(4-bromo-2-thienyl)m…

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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 6.35 -35.07 2 2 1 25 305.261 4 ↓
Mid Mid (pH 6-8) 3.01 4.14 -2.86 1 2 0 23 304.253 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[[(4-bromo-2-thienyl)methyl-methyl-amino]methyl]cyclopentanol (1S,2R)-2-[[(4-bromo-2-thienyl)m…

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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 6.19 -37.49 2 2 1 25 305.261 4 ↓
Mid Mid (pH 6-8) 3.01 3.93 -3.23 1 2 0 23 304.253 4 ↓

Analogs

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Popular Name: (1S,2S)-2-[[isopropyl(2-thienylmethyl)amino]methyl]cyclopentanol (1S,2S)-2-[[isopropyl(2-thienylm…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.95 6.44 -30.91 2 2 1 25 254.419 5 ↓
Mid Mid (pH 6-8) 2.95 4.55 -2.62 1 2 0 23 253.411 5 ↓

Analogs

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Popular Name: (1S,2R)-2-[[isopropyl(2-thienylmethyl)amino]methyl]cyclopentanol (1S,2R)-2-[[isopropyl(2-thienylm…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.95 6.53 -31.53 2 2 1 25 254.419 5 ↓
Mid Mid (pH 6-8) 2.95 4.53 -3.28 1 2 0 23 253.411 5 ↓

Analogs

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Popular Name: (1S,2S)-2-[[ethyl(2-thienylmethyl)amino]methyl]cyclopentanol (1S,2S)-2-[[ethyl(2-thienylmethy…

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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) 2.65 5.82 -30.6 2 2 1 25 240.392 5 ↓
Mid Mid (pH 6-8) 2.65 4.36 -2.95 1 2 0 23 239.384 5 ↓

Analogs

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Popular Name: (1S,2R)-2-[[ethyl(2-thienylmethyl)amino]methyl]cyclopentanol (1S,2R)-2-[[ethyl(2-thienylmethy…

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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) 2.65 6.25 -32.98 2 2 1 25 240.392 5 ↓
Mid Mid (pH 6-8) 2.65 4.13 -3.35 1 2 0 23 239.384 5 ↓

Analogs

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Popular Name: (1S)-1-cyclopentyl-N-[(5-ethyl-2-thienyl)methyl]ethanamine (1S)-1-cyclopentyl-N-[(5-ethyl-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) 4.30 9.07 -36.07 2 1 1 17 238.42 5 ↓
Hi High (pH 8-9.5) 4.30 8.13 -1.73 1 1 0 12 237.412 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopentyl-N-[(5-ethyl-2-thienyl)methyl]ethanamine (1R)-1-cyclopentyl-N-[(5-ethyl-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) 4.30 9.04 -36.32 2 1 1 17 238.42 5 ↓
Hi High (pH 8-9.5) 4.30 7.82 -1.85 1 1 0 12 237.412 5 ↓

Analogs

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Popular Name: (1S)-1-(3-bromo-2-thienyl)-N-[(1S)-1-cyclopentylethyl]ethanamine (1S)-1-(3-bromo-2-thienyl)-N-[(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) 4.80 8.49 -32.85 2 1 1 17 303.289 4 ↓
Hi High (pH 8-9.5) 4.80 7.68 -1.27 1 1 0 12 302.281 4 ↓

Analogs

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Popular Name: (1R)-1-(3-bromo-2-thienyl)-N-[(1S)-1-cyclopentylethyl]ethanamine (1R)-1-(3-bromo-2-thienyl)-N-[(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) 4.80 8.41 -33.46 2 1 1 17 303.289 4 ↓
Hi High (pH 8-9.5) 4.80 7.4 -2.05 1 1 0 12 302.281 4 ↓

Analogs

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Popular Name: (1S)-1-(3-bromo-2-thienyl)-N-[(1R)-1-cyclopentylethyl]ethanamine (1S)-1-(3-bromo-2-thienyl)-N-[(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) 4.80 8.48 -33.26 2 1 1 17 303.289 4 ↓
Hi High (pH 8-9.5) 4.80 7.45 -1.59 1 1 0 12 302.281 4 ↓

Analogs

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Popular Name: (1R)-1-(3-bromo-2-thienyl)-N-[(1R)-1-cyclopentylethyl]ethanamine (1R)-1-(3-bromo-2-thienyl)-N-[(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) 4.80 8.44 -32.98 2 1 1 17 303.289 4 ↓
Hi High (pH 8-9.5) 4.80 7.4 -1.93 1 1 0 12 302.281 4 ↓

Analogs

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Popular Name: (1S)-1-(5-bromo-2-thienyl)-N-[(1S)-1-cyclopentylethyl]ethanamine (1S)-1-(5-bromo-2-thienyl)-N-[(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) 5.00 8.71 -36.49 2 1 1 17 303.289 4 ↓
Hi High (pH 8-9.5) 5.00 7.91 -1.11 1 1 0 12 302.281 4 ↓

Analogs

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Popular Name: (1R)-1-(5-bromo-2-thienyl)-N-[(1S)-1-cyclopentylethyl]ethanamine (1R)-1-(5-bromo-2-thienyl)-N-[(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) 5.00 8.61 -36.96 2 1 1 17 303.289 4 ↓
Hi High (pH 8-9.5) 5.00 7.62 -2.04 1 1 0 12 302.281 4 ↓

Analogs

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Popular Name: (1S)-1-(5-bromo-2-thienyl)-N-[(1R)-1-cyclopentylethyl]ethanamine (1S)-1-(5-bromo-2-thienyl)-N-[(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) 5.00 8.59 -37.22 2 1 1 17 303.289 4 ↓
Hi High (pH 8-9.5) 5.00 7.59 -1.08 1 1 0 12 302.281 4 ↓

Analogs

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Popular Name: (1R)-1-(5-bromo-2-thienyl)-N-[(1R)-1-cyclopentylethyl]ethanamine (1R)-1-(5-bromo-2-thienyl)-N-[(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) 5.00 8.66 -36.67 2 1 1 17 303.289 4 ↓
Hi High (pH 8-9.5) 5.00 7.6 -1.59 1 1 0 12 302.281 4 ↓

Analogs

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Popular Name: (1S)-1-cyclopentyl-N-[(3-methyl-2-thienyl)methyl]ethanamine (1S)-1-cyclopentyl-N-[(3-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) 3.88 8.03 -36.05 2 1 1 17 224.393 4 ↓
Hi High (pH 8-9.5) 3.88 7.07 -1.89 1 1 0 12 223.385 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopentyl-N-[(3-methyl-2-thienyl)methyl]ethanamine (1R)-1-cyclopentyl-N-[(3-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) 3.88 7.97 -36.28 2 1 1 17 224.393 4 ↓
Hi High (pH 8-9.5) 3.88 6.76 -1.97 1 1 0 12 223.385 4 ↓

Analogs

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Popular Name: (1R)-N-[(1S)-1-cyclopentylethyl]-1-(3-methyl-2-thienyl)ethanamine (1R)-N-[(1S)-1-cyclopentylethyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.44 8.43 -33.27 2 1 1 17 238.42 4 ↓
Hi High (pH 8-9.5) 4.44 7.44 -2.32 1 1 0 12 237.412 4 ↓

Analogs

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Popular Name: (1S)-N-[(1S)-1-cyclopentylethyl]-1-(3-methyl-2-thienyl)ethanamine (1S)-N-[(1S)-1-cyclopentylethyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.44 8.51 -32.86 2 1 1 17 238.42 4 ↓
Hi High (pH 8-9.5) 4.44 7.7 -1.5 1 1 0 12 237.412 4 ↓

Analogs

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Popular Name: (1R)-N-[(1R)-1-cyclopentylethyl]-1-(3-methyl-2-thienyl)ethanamine (1R)-N-[(1R)-1-cyclopentylethyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.44 8.47 -32.86 2 1 1 17 238.42 4 ↓
Hi High (pH 8-9.5) 4.44 7.42 -2 1 1 0 12 237.412 4 ↓

Analogs

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Popular Name: (1S)-N-[(1R)-1-cyclopentylethyl]-1-(3-methyl-2-thienyl)ethanamine (1S)-N-[(1R)-1-cyclopentylethyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.44 8.47 -33.27 2 1 1 17 238.42 4 ↓
Hi High (pH 8-9.5) 4.44 7.46 -1.46 1 1 0 12 237.412 4 ↓

Analogs

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Popular Name: (1S)-N-[(3-bromo-2-thienyl)methyl]-1-cyclopentyl-ethanamine (1S)-N-[(3-bromo-2-thienyl)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) 4.25 8 -34.2 2 1 1 17 289.262 4 ↓
Hi High (pH 8-9.5) 4.25 6.77 -1.93 1 1 0 12 288.254 4 ↓

Analogs

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Popular Name: (1R)-N-[(3-bromo-2-thienyl)methyl]-1-cyclopentyl-ethanamine (1R)-N-[(3-bromo-2-thienyl)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) 4.25 7.96 -34.03 2 1 1 17 289.262 4 ↓
Hi High (pH 8-9.5) 4.25 6.82 -1.82 1 1 0 12 288.254 4 ↓

Analogs

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Popular Name: (1R)-N-[(1S)-1-cyclopentylethyl]-1-(5-ethyl-2-thienyl)ethanamine (1R)-N-[(1S)-1-cyclopentylethyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.86 9.5 -33.29 2 1 1 17 252.447 5 ↓
Hi High (pH 8-9.5) 4.86 8.51 -2.24 1 1 0 12 251.439 5 ↓

Analogs

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Popular Name: (1S)-N-[(1S)-1-cyclopentylethyl]-1-(5-ethyl-2-thienyl)ethanamine (1S)-N-[(1S)-1-cyclopentylethyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.86 9.6 -32.84 2 1 1 17 252.447 5 ↓
Hi High (pH 8-9.5) 4.86 8.8 -1.3 1 1 0 12 251.439 5 ↓

Analogs

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Popular Name: (1R)-N-[(1R)-1-cyclopentylethyl]-1-(5-ethyl-2-thienyl)ethanamine (1R)-N-[(1R)-1-cyclopentylethyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.86 9.55 -32.9 2 1 1 17 252.447 5 ↓
Hi High (pH 8-9.5) 4.86 8.49 -1.84 1 1 0 12 251.439 5 ↓

Analogs

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Popular Name: (1S)-N-[(1R)-1-cyclopentylethyl]-1-(5-ethyl-2-thienyl)ethanamine (1S)-N-[(1R)-1-cyclopentylethyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.86 9.48 -33.6 2 1 1 17 252.447 5 ↓
Hi High (pH 8-9.5) 4.86 8.48 -1.27 1 1 0 12 251.439 5 ↓

Analogs

37985031
37985031

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Popular Name: 1-(5-chloro-2-thienyl)-N-(cyclopentylmethyl)methanamine 1-(5-chloro-2-thienyl)-N-(cyclop…

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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) 3.98 7.66 -43.23 2 1 1 17 230.784 4 ↓
Hi High (pH 8-9.5) 3.98 6.3 -1.61 1 1 0 12 229.776 4 ↓

Analogs

37985048
37985048

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Popular Name: N-(cyclopentylmethyl)-1-(5-methyl-2-thienyl)methanamine N-(cyclopentylmethyl)-1-(5-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) 3.40 7.86 -38.82 2 1 1 17 210.366 4 ↓
Hi High (pH 8-9.5) 3.40 6.51 -2.17 1 1 0 12 209.358 4 ↓

Analogs

37985053
37985053

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Popular Name: N-(cyclopentylmethyl)-1-(3-methyl-2-thienyl)methanamine N-(cyclopentylmethyl)-1-(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) 3.56 7.61 -38.83 2 1 1 17 210.366 4 ↓
Hi High (pH 8-9.5) 3.56 6.24 -2.08 1 1 0 12 209.358 4 ↓

Analogs

37856118
37856118

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Popular Name: N-(cyclopentylmethyl)-1-(2-thienyl)methanamine N-(cyclopentylmethyl)-1-(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) 3.18 7.03 -38.94 2 1 1 17 196.339 4 ↓
Hi High (pH 8-9.5) 3.18 5.67 -1.86 1 1 0 12 195.331 4 ↓

Analogs

37985070
37985070

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Popular Name: 1-(4-bromo-2-thienyl)-N-(cyclopentylmethyl)methanamine 1-(4-bromo-2-thienyl)-N-(cyclope…

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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) 3.92 7.64 -41.97 2 1 1 17 275.235 4 ↓
Hi High (pH 8-9.5) 3.92 6.28 -1.46 1 1 0 12 274.227 4 ↓

Analogs

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Popular Name: (1S)-N-(cyclopentylmethyl)-1-(2-thienyl)butan-1-amine (1S)-N-(cyclopentylmethyl)-1-(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) 4.80 9.15 -35.54 2 1 1 17 238.42 6 ↓
Hi High (pH 8-9.5) 4.80 8.13 -1.12 1 1 0 12 237.412 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(cyclopentylmethyl)-1-(2-thienyl)butan-1-amine (1R)-N-(cyclopentylmethyl)-1-(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) 4.80 9.16 -35.22 2 1 1 17 238.42 6 ↓
Hi High (pH 8-9.5) 4.80 7.96 -1.86 1 1 0 12 237.412 6 ↓

Parameters Provided:

ring.id = 111485
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 = 111485 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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