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Analogs

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Popular Name: (4R)-N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]thiochroman-4-amine (4R)-N-[(1S)-2-(4-fluorophenyl)-…

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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) 3.59 9.74 -4.11 1 1 0 12 301.43 4 ↓
Mid Mid (pH 6-8) 3.59 10.41 -45.29 2 1 1 17 302.438 4 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]thiochroman-4-amine (4R)-N-[(1R)-2-(4-fluorophenyl)-…

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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) 3.59 10.09 -5.52 1 1 0 12 301.43 4 ↓
Mid Mid (pH 6-8) 3.59 11.04 -45.97 2 1 1 17 302.438 4 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]thiochroman-4-amine (4S)-N-[(1S)-2-(4-fluorophenyl)-…

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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) 3.59 10.34 -4.66 1 1 0 12 301.43 4 ↓
Mid Mid (pH 6-8) 3.59 11.04 -46 2 1 1 17 302.438 4 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]thiochroman-4-amine (4S)-N-[(1R)-2-(4-fluorophenyl)-…

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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) 3.59 10.26 -5.16 1 1 0 12 301.43 4 ↓
Mid Mid (pH 6-8) 3.59 10.42 -45.22 2 1 1 17 302.438 4 ↓

Analogs

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Popular Name: (4S)-8-fluoro-N-[2-(4-fluorophenyl)ethyl]thiochroman-4-amine (4S)-8-fluoro-N-[2-(4-fluorophen…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.38 9.34 -8.07 1 1 0 12 305.393 4 ↓
Lo Low (pH 4.5-6) 3.38 10.52 -59.23 2 1 1 17 306.401 4 ↓

Analogs

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Popular Name: (4R)-8-fluoro-N-[2-(4-fluorophenyl)ethyl]thiochroman-4-amine (4R)-8-fluoro-N-[2-(4-fluorophen…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.38 9.7 -7.17 1 1 0 12 305.393 4 ↓
Lo Low (pH 4.5-6) 3.38 10.52 -59.24 2 1 1 17 306.401 4 ↓

Analogs

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Popular Name: (4R)-6-chloro-N-[2-(4-fluorophenyl)ethyl]thiochroman-4-amine (4R)-6-chloro-N-[2-(4-fluorophen…

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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 9.8 -5.15 1 1 0 12 321.848 4 ↓
Lo Low (pH 4.5-6) 3.92 10.99 -52.16 2 1 1 17 322.856 4 ↓

Analogs

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Popular Name: (4S)-6-chloro-N-[2-(4-fluorophenyl)ethyl]thiochroman-4-amine (4S)-6-chloro-N-[2-(4-fluorophen…

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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 10.16 -4.58 1 1 0 12 321.848 4 ↓
Lo Low (pH 4.5-6) 3.92 10.99 -52.17 2 1 1 17 322.856 4 ↓

Analogs

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Popular Name: (4R)-8-fluoro-N-[2-(2-fluorophenyl)ethyl]thiochroman-4-amine (4R)-8-fluoro-N-[2-(2-fluorophen…

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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) 3.33 9.3 -8.06 1 1 0 12 305.393 4 ↓
Lo Low (pH 4.5-6) 3.33 10.48 -52.15 2 1 1 17 306.401 4 ↓

Analogs

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Popular Name: (4S)-8-fluoro-N-[2-(2-fluorophenyl)ethyl]thiochroman-4-amine (4S)-8-fluoro-N-[2-(2-fluorophen…

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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) 3.33 9.65 -6.8 1 1 0 12 305.393 4 ↓
Lo Low (pH 4.5-6) 3.33 10.48 -50.96 2 1 1 17 306.401 4 ↓

Analogs

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Popular Name: (4R)-6-chloro-N-[2-(2-fluorophenyl)ethyl]thiochroman-4-amine (4R)-6-chloro-N-[2-(2-fluorophen…

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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) 3.87 9.77 -6.49 1 1 0 12 321.848 4 ↓
Lo Low (pH 4.5-6) 3.87 10.96 -45.11 2 1 1 17 322.856 4 ↓

Analogs

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Popular Name: (4S)-6-chloro-N-[2-(2-fluorophenyl)ethyl]thiochroman-4-amine (4S)-6-chloro-N-[2-(2-fluorophen…

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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) 3.87 10.12 -5.08 1 1 0 12 321.848 4 ↓
Lo Low (pH 4.5-6) 3.87 10.96 -44.77 2 1 1 17 322.856 4 ↓

Analogs

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Popular Name: (4S)-N-[2-(4-chlorophenyl)ethyl]-8-fluoro-thiochroman-4-amine (4S)-N-[2-(4-chlorophenyl)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) 3.89 9.79 -7.28 1 1 0 12 321.848 4 ↓
Lo Low (pH 4.5-6) 3.89 10.98 -57.94 2 1 1 17 322.856 4 ↓

Analogs

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Popular Name: (4R)-N-[2-(4-chlorophenyl)ethyl]-8-fluoro-thiochroman-4-amine (4R)-N-[2-(4-chlorophenyl)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) 3.89 10.15 -6.39 1 1 0 12 321.848 4 ↓
Lo Low (pH 4.5-6) 3.89 10.98 -57.91 2 1 1 17 322.856 4 ↓

Analogs

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Popular Name: (4R)-6-chloro-N-[2-(4-chlorophenyl)ethyl]thiochroman-4-amine (4R)-6-chloro-N-[2-(4-chlorophen…

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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) 4.43 10.25 -4.49 1 1 0 12 338.303 4 ↓
Lo Low (pH 4.5-6) 4.43 11.45 -50.92 2 1 1 17 339.311 4 ↓

Analogs

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Popular Name: (4S)-6-chloro-N-[2-(4-chlorophenyl)ethyl]thiochroman-4-amine (4S)-6-chloro-N-[2-(4-chlorophen…

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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) 4.43 10.61 -3.92 1 1 0 12 338.303 4 ↓
Lo Low (pH 4.5-6) 4.43 11.45 -50.9 2 1 1 17 339.311 4 ↓

Parameters Provided:

ring.id = 18134
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 = 18134 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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