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Analogs

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Popular Name: (4S)-N-[(5-methylpyrazin-2-yl)methyl]isothiochroman-4-amine (4S)-N-[(5-methylpyrazin-2-yl)me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.14 5.39 -6.55 1 3 0 38 271.389 3 ↓
Mid Mid (pH 6-8) 2.14 6.61 -43.52 2 3 1 42 272.397 3 ↓

Analogs

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Popular Name: (4R)-N-[(5-methylpyrazin-2-yl)methyl]isothiochroman-4-amine (4R)-N-[(5-methylpyrazin-2-yl)me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.14 5.78 -6.73 1 3 0 38 271.389 3 ↓
Mid Mid (pH 6-8) 2.14 6.61 -42.99 2 3 1 42 272.397 3 ↓

Analogs

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Popular Name: (4R)-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]isothiochroman-4-amine (4R)-N-[(4R)-4,5,6,7-tetrahydrob…

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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 9.71 -40.53 2 1 1 17 302.488 2 ↓
Mid Mid (pH 6-8) 3.08 9.18 -3.61 1 1 0 12 301.48 2 ↓

Analogs

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Popular Name: (4S)-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]isothiochroman-4-amine (4S)-N-[(4R)-4,5,6,7-tetrahydrob…

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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 10.34 -38.69 2 1 1 17 302.488 2 ↓
Mid Mid (pH 6-8) 3.08 9.68 -3.47 1 1 0 12 301.48 2 ↓

Analogs

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Popular Name: (4R)-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]isothiochroman-4-amine (4R)-N-[(4S)-4,5,6,7-tetrahydrob…

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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 10.35 -38.7 2 1 1 17 302.488 2 ↓
Mid Mid (pH 6-8) 3.08 9.33 -3.73 1 1 0 12 301.48 2 ↓

Analogs

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Popular Name: (4S)-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]isothiochroman-4-amine (4S)-N-[(4S)-4,5,6,7-tetrahydrob…

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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 9.71 -40.53 2 1 1 17 302.488 2 ↓
Mid Mid (pH 6-8) 3.08 9.57 -4.02 1 1 0 12 301.48 2 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-1-(3-thienyl)ethyl]isothiochroman-4-amine (4S)-N-[(1S)-1-(3-thienyl)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) 3.53 8.52 -40.22 2 1 1 17 276.45 3 ↓
Mid Mid (pH 6-8) 3.53 8.03 -3.22 1 1 0 12 275.442 3 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-1-(3-thienyl)ethyl]isothiochroman-4-amine (4S)-N-[(1R)-1-(3-thienyl)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) 3.53 9.2 -39.3 2 1 1 17 276.45 3 ↓
Mid Mid (pH 6-8) 3.53 8.18 -3.7 1 1 0 12 275.442 3 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-(3-thienyl)ethyl]isothiochroman-4-amine (4R)-N-[(1S)-1-(3-thienyl)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) 3.53 9.19 -39.34 2 1 1 17 276.45 3 ↓
Mid Mid (pH 6-8) 3.53 8.54 -2.76 1 1 0 12 275.442 3 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-(3-thienyl)ethyl]isothiochroman-4-amine (4R)-N-[(1R)-1-(3-thienyl)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) 3.53 8.54 -40.16 2 1 1 17 276.45 3 ↓
Mid Mid (pH 6-8) 3.53 8.52 -3.49 1 1 0 12 275.442 3 ↓

Analogs

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Popular Name: N'-[(4S)-isothiochroman-4-yl]-N-(2-methoxyethyl)-N-methyl-ethane-1,2-diamine N'-[(4S)-isothiochroman-4-yl]-N-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 5.39 -40.98 2 3 1 29 281.445 7 ↓
Hi High (pH 8-9.5) 2.00 4.18 -4.47 1 3 0 24 280.437 7 ↓
Lo Low (pH 4.5-6) 2.00 7.81 -120.45 3 3 2 30 282.453 7 ↓

Analogs

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Popular Name: N'-[(4R)-isothiochroman-4-yl]-N-(2-methoxyethyl)-N-methyl-ethane-1,2-diamine N'-[(4R)-isothiochroman-4-yl]-N-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 5.39 -40.91 2 3 1 29 281.445 7 ↓
Hi High (pH 8-9.5) 2.00 4.58 -4.27 1 3 0 24 280.437 7 ↓
Lo Low (pH 4.5-6) 2.00 7 -37.18 2 3 1 26 281.445 7 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-1-cyclohexylethyl]isothiochroman-4-amine (4S)-N-[(1S)-1-cyclohexylethyl]i…

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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) 4.61 9.65 -39.83 2 1 1 17 276.469 3 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-1-cyclohexylethyl]isothiochroman-4-amine (4S)-N-[(1R)-1-cyclohexylethyl]i…

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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) 4.61 10.38 -37.81 2 1 1 17 276.469 3 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-cyclohexylethyl]isothiochroman-4-amine (4R)-N-[(1S)-1-cyclohexylethyl]i…

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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) 4.61 10.28 -38.14 2 1 1 17 276.469 3 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-cyclohexylethyl]isothiochroman-4-amine (4R)-N-[(1R)-1-cyclohexylethyl]i…

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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) 4.61 9.72 -39.27 2 1 1 17 276.469 3 ↓

Analogs

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Popular Name: (4R)-N-[(3R)-1,1-dioxothian-3-yl]isothiochroman-4-amine (4R)-N-[(3R)-1,1-dioxothian-3-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) 1.78 4.45 -55.75 2 3 1 51 298.453 2 ↓
Mid Mid (pH 6-8) 1.78 3.98 -12.87 1 3 0 46 297.445 2 ↓

Analogs

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Popular Name: (4S)-N-[(3R)-1,1-dioxothian-3-yl]isothiochroman-4-amine (4S)-N-[(3R)-1,1-dioxothian-3-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) 1.78 5.08 -56.63 2 3 1 51 298.453 2 ↓
Mid Mid (pH 6-8) 1.78 4.41 -11.96 1 3 0 46 297.445 2 ↓

Analogs

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Popular Name: (4R)-N-[(3S)-1,1-dioxothian-3-yl]isothiochroman-4-amine (4R)-N-[(3S)-1,1-dioxothian-3-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) 1.78 5.08 -56.67 2 3 1 51 298.453 2 ↓
Mid Mid (pH 6-8) 1.78 3.92 -12.92 1 3 0 46 297.445 2 ↓

Analogs

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Popular Name: (4S)-N-[(3S)-1,1-dioxothian-3-yl]isothiochroman-4-amine (4S)-N-[(3S)-1,1-dioxothian-3-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) 1.78 4.46 -55.84 2 3 1 51 298.453 2 ↓
Mid Mid (pH 6-8) 1.78 4.43 -13.21 1 3 0 46 297.445 2 ↓

Analogs

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Popular Name: (2S)-2-[[(4S)-isothiochroman-4-yl]amino]-2-phenyl-ethanol (2S)-2-[[(4S)-isothiochroman-4-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) 2.94 7.19 -37.37 3 2 1 37 286.42 4 ↓
Mid Mid (pH 6-8) 2.94 6.2 -5.01 2 2 0 32 285.412 4 ↓

Analogs

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Popular Name: (2R)-2-[[(4S)-isothiochroman-4-yl]amino]-2-phenyl-ethanol (2R)-2-[[(4S)-isothiochroman-4-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) 2.94 6.98 -36.67 3 2 1 37 286.42 4 ↓
Mid Mid (pH 6-8) 2.94 5.91 -4.37 2 2 0 32 285.412 4 ↓

Analogs

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Popular Name: (2S)-2-[[(4R)-isothiochroman-4-yl]amino]-2-phenyl-ethanol (2S)-2-[[(4R)-isothiochroman-4-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) 2.94 6.94 -36.66 3 2 1 37 286.42 4 ↓
Mid Mid (pH 6-8) 2.94 6.46 -5.45 2 2 0 32 285.412 4 ↓

Analogs

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Popular Name: (2R)-2-[[(4R)-isothiochroman-4-yl]amino]-2-phenyl-ethanol (2R)-2-[[(4R)-isothiochroman-4-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) 2.94 7.19 -37.36 3 2 1 37 286.42 4 ↓
Mid Mid (pH 6-8) 2.94 6.52 -4.32 2 2 0 32 285.412 4 ↓

Analogs

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Popular Name: (4R)-N-(3,3,3-trifluoropropyl)isothiochroman-4-amine (4R)-N-(3,3,3-trifluoropropyl)is…

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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 6.62 -4.47 1 1 0 12 261.312 4 ↓
Mid Mid (pH 6-8) 3.18 7.84 -47.09 2 1 1 17 262.32 4 ↓

Analogs

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Popular Name: (4S)-N-(3,3,3-trifluoropropyl)isothiochroman-4-amine (4S)-N-(3,3,3-trifluoropropyl)is…

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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 -4.15 1 1 0 12 261.312 4 ↓
Mid Mid (pH 6-8) 3.18 7.84 -47.12 2 1 1 17 262.32 4 ↓

Analogs

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Popular Name: (4S)-N-(1,1-dimethylprop-2-ynyl)isothiochroman-4-amine (4S)-N-(1,1-dimethylprop-2-ynyl)…

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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) 2.96 6.74 -4.17 1 1 0 12 231.364 2 ↓
Lo Low (pH 4.5-6) 2.96 7.81 -33.05 2 1 1 17 232.372 2 ↓

Analogs

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Popular Name: (4R)-N-(1,1-dimethylprop-2-ynyl)isothiochroman-4-amine (4R)-N-(1,1-dimethylprop-2-ynyl)…

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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) 2.96 7.13 -3.19 1 1 0 12 231.364 2 ↓
Lo Low (pH 4.5-6) 2.96 7.91 -32.74 2 1 1 17 232.372 2 ↓

Analogs

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Popular Name: (4S)-N-but-3-ynylisothiochroman-4-amine (4S)-N-but-3-ynylisothiochroman-…

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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) 2.42 7.96 -43.39 2 1 1 17 218.345 3 ↓
Mid Mid (pH 6-8) 2.42 6.75 -4 1 1 0 12 217.337 3 ↓

Analogs

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Popular Name: (4R)-N-but-3-ynylisothiochroman-4-amine (4R)-N-but-3-ynylisothiochroman-…

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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) 2.42 7.96 -43.4 2 1 1 17 218.345 3 ↓
Mid Mid (pH 6-8) 2.42 7.14 -3.72 1 1 0 12 217.337 3 ↓

Analogs

40772189
40772189

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Popular Name: (4S)-N-[2-(4-methyl-1-piperidyl)ethyl]isothiochroman-4-amine (4S)-N-[2-(4-methyl-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) 3.17 9.26 -36.08 2 2 1 16 291.484 4 ↓

Analogs

40772186
40772186

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Popular Name: (4R)-N-[2-(4-methyl-1-piperidyl)ethyl]isothiochroman-4-amine (4R)-N-[2-(4-methyl-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) 3.17 9.64 -37.92 2 2 1 16 291.484 4 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-2-cyclopropyl-1-methyl-ethyl]isothiochroman-4-amine (4S)-N-[(1S)-2-cyclopropyl-1-met…

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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) 3.46 8.81 -37.51 2 1 1 17 248.415 4 ↓
Hi High (pH 8-9.5) 3.46 8.28 -2.51 1 1 0 12 247.407 4 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-2-cyclopropyl-1-methyl-ethyl]isothiochroman-4-amine (4S)-N-[(1R)-2-cyclopropyl-1-met…

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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) 3.46 9.49 -36.46 2 1 1 17 248.415 4 ↓
Hi High (pH 8-9.5) 3.46 8.49 -2.38 1 1 0 12 247.407 4 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-2-cyclopropyl-1-methyl-ethyl]isothiochroman-4-amine (4R)-N-[(1S)-2-cyclopropyl-1-met…

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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) 3.46 9.49 -36.47 2 1 1 17 248.415 4 ↓
Hi High (pH 8-9.5) 3.46 8.82 -1.95 1 1 0 12 247.407 4 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-2-cyclopropyl-1-methyl-ethyl]isothiochroman-4-amine (4R)-N-[(1R)-2-cyclopropyl-1-met…

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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) 3.46 8.83 -37.48 2 1 1 17 248.415 4 ↓
Hi High (pH 8-9.5) 3.46 8.73 -2.17 1 1 0 12 247.407 4 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-1-(cyclopropylmethyl)propyl]isothiochroman-4-amine (4S)-N-[(1S)-1-(cyclopropylmethy…

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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) 3.99 9.93 -34.75 2 1 1 17 262.442 5 ↓
Hi High (pH 8-9.5) 3.99 9.13 -2.21 1 1 0 12 261.434 5 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-1-(cyclopropylmethyl)propyl]isothiochroman-4-amine (4S)-N-[(1R)-1-(cyclopropylmethy…

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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) 3.99 10.15 -37.3 2 1 1 17 262.442 5 ↓
Hi High (pH 8-9.5) 3.99 9.09 -2.31 1 1 0 12 261.434 5 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-(cyclopropylmethyl)propyl]isothiochroman-4-amine (4R)-N-[(1S)-1-(cyclopropylmethy…

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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) 3.99 10.1 -36.62 2 1 1 17 262.442 5 ↓
Hi High (pH 8-9.5) 3.99 9.37 -1.78 1 1 0 12 261.434 5 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-(cyclopropylmethyl)propyl]isothiochroman-4-amine (4R)-N-[(1R)-1-(cyclopropylmethy…

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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) 3.99 9.89 -35.12 2 1 1 17 262.442 5 ↓
Hi High (pH 8-9.5) 3.99 9.33 -1.82 1 1 0 12 261.434 5 ↓

Analogs

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Popular Name: (4S)-N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]isothiochroman-4-amine (4S)-N-[(1S,2R,4R)-2,4-dimethylc…

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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) 4.14 10.57 -34.56 2 1 1 17 276.469 2 ↓
Hi High (pH 8-9.5) 4.14 9.56 -2.09 1 1 0 12 275.461 2 ↓

Analogs

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Popular Name: (4S)-N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]isothiochroman-4-amine (4S)-N-[(1S,2R,4S)-2,4-dimethylc…

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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) 4.14 9.46 -38.82 2 1 1 17 276.469 2 ↓
Hi High (pH 8-9.5) 4.14 9.07 -1.82 1 1 0 12 275.461 2 ↓

Analogs

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Popular Name: (4S)-N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]isothiochroman-4-amine (4S)-N-[(1R,2R,4R)-2,4-dimethylc…

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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) 4.14 10.33 -36.89 2 1 1 17 276.469 2 ↓
Hi High (pH 8-9.5) 4.14 9.44 -2.07 1 1 0 12 275.461 2 ↓

Analogs

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Popular Name: (4S)-N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]isothiochroman-4-amine (4S)-N-[(1R,2R,4S)-2,4-dimethylc…

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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) 4.14 10.1 -36.93 2 1 1 17 276.469 2 ↓
Hi High (pH 8-9.5) 4.14 9.22 -2.06 1 1 0 12 275.461 2 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-1-cyclopentylethyl]isothiochroman-4-amine (4S)-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) 4.10 8.95 -39.36 2 1 1 17 262.442 3 ↓
Hi High (pH 8-9.5) 4.10 8.46 -1.85 1 1 0 12 261.434 3 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-1-cyclopentylethyl]isothiochroman-4-amine (4S)-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) 4.10 9.7 -37.45 2 1 1 17 262.442 3 ↓
Hi High (pH 8-9.5) 4.10 8.68 -2.19 1 1 0 12 261.434 3 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-cyclopentylethyl]isothiochroman-4-amine (4R)-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) 4.10 9.75 -37.28 2 1 1 17 262.442 3 ↓
Hi High (pH 8-9.5) 4.10 9.05 -1.93 1 1 0 12 261.434 3 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-cyclopentylethyl]isothiochroman-4-amine (4R)-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) 4.10 8.96 -39.6 2 1 1 17 262.442 3 ↓
Hi High (pH 8-9.5) 4.10 8.98 -2.05 1 1 0 12 261.434 3 ↓

Analogs

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Popular Name: (4R)-N-cyclopropylisothiochroman-4-amine (4R)-N-cyclopropylisothiochroman…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 7.37 -36.14 2 1 1 17 206.334 2 ↓

Analogs

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Popular Name: (4S)-N-cyclopropylisothiochroman-4-amine (4S)-N-cyclopropylisothiochroman…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 7.39 -35.87 2 1 1 17 206.334 2 ↓

Parameters Provided:

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filter.purchasability = annotated
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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 = 210225 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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