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Popular Name: (4R)-N-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]-6-fluoro-thiochroman-4-amine (4R)-N-[(1R)-1-(2,5-dimethyl-3-t…

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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) 3.42 10.87 -42.17 2 1 1 17 322.494 3 ↓
Hi High (pH 8-9.5) 3.42 9.93 -4.75 1 1 0 12 321.486 3 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]-6-fluoro-thiochroman-4-amine (4R)-N-[(1S)-1-(2,5-dimethyl-3-t…

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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) 3.42 10.25 -43.09 2 1 1 17 322.494 3 ↓
Hi High (pH 8-9.5) 3.42 9.79 -4.03 1 1 0 12 321.486 3 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]-6-fluoro-thiochroman-4-amine (4S)-N-[(1R)-1-(2,5-dimethyl-3-t…

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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) 3.42 10.26 -42.75 2 1 1 17 322.494 3 ↓
Hi High (pH 8-9.5) 3.42 10.36 -5.19 1 1 0 12 321.486 3 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]-6-fluoro-thiochroman-4-amine (4S)-N-[(1S)-1-(2,5-dimethyl-3-t…

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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) 3.42 10.91 -42.47 2 1 1 17 322.494 3 ↓
Hi High (pH 8-9.5) 3.42 10.25 -4.3 1 1 0 12 321.486 3 ↓

Analogs

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Popular Name: (4R)-6-chloro-N-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]thiochroman-4-amine (4R)-6-chloro-N-[(1R)-1-(2,5-dim…

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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) 3.94 11.33 -41.41 2 1 1 17 338.949 3 ↓
Hi High (pH 8-9.5) 3.94 10.37 -4.26 1 1 0 12 337.941 3 ↓

Analogs

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Popular Name: (4R)-6-chloro-N-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]thiochroman-4-amine (4R)-6-chloro-N-[(1S)-1-(2,5-dim…

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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) 3.94 10.7 -42.23 2 1 1 17 338.949 3 ↓
Hi High (pH 8-9.5) 3.94 10.24 -3.45 1 1 0 12 337.941 3 ↓

Analogs

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Popular Name: (4S)-6-chloro-N-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]thiochroman-4-amine (4S)-6-chloro-N-[(1R)-1-(2,5-dim…

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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) 3.94 10.71 -41.93 2 1 1 17 338.949 3 ↓
Hi High (pH 8-9.5) 3.94 10.81 -4.57 1 1 0 12 337.941 3 ↓

Analogs

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Popular Name: (4S)-6-chloro-N-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]thiochroman-4-amine (4S)-6-chloro-N-[(1S)-1-(2,5-dim…

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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) 3.94 11.36 -41.69 2 1 1 17 338.949 3 ↓
Hi High (pH 8-9.5) 3.94 10.7 -3.72 1 1 0 12 337.941 3 ↓

Analogs

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Popular Name: (4S)-8-fluoro-N-(3-thienylmethyl)thiochroman-4-amine (4S)-8-fluoro-N-(3-thienylmethyl…

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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) 2.40 8.59 -51.04 2 1 1 17 280.413 3 ↓
Mid Mid (pH 6-8) 2.40 7.4 -5.89 1 1 0 12 279.405 3 ↓

Analogs

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Popular Name: (4R)-8-fluoro-N-(3-thienylmethyl)thiochroman-4-amine (4R)-8-fluoro-N-(3-thienylmethyl…

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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) 2.40 8.59 -51.29 2 1 1 17 280.413 3 ↓
Mid Mid (pH 6-8) 2.40 7.76 -5.83 1 1 0 12 279.405 3 ↓

Analogs

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Popular Name: (4R)-8-fluoro-N-[(1S)-1-(3-thienyl)ethyl]thiochroman-4-amine (4R)-8-fluoro-N-[(1S)-1-(3-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) 2.96 8.6 -49.39 2 1 1 17 294.44 3 ↓
Mid Mid (pH 6-8) 2.96 8.04 -4.94 1 1 0 12 293.432 3 ↓

Analogs

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Popular Name: (4R)-8-fluoro-N-[(1R)-1-(3-thienyl)ethyl]thiochroman-4-amine (4R)-8-fluoro-N-[(1R)-1-(3-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) 2.96 9.25 -48.15 2 1 1 17 294.44 3 ↓
Mid Mid (pH 6-8) 2.96 8.19 -6.64 1 1 0 12 293.432 3 ↓

Analogs

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Popular Name: (4S)-8-fluoro-N-[(1S)-1-(3-thienyl)ethyl]thiochroman-4-amine (4S)-8-fluoro-N-[(1S)-1-(3-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) 2.96 9.23 -48.28 2 1 1 17 294.44 3 ↓
Mid Mid (pH 6-8) 2.96 8.53 -5.32 1 1 0 12 293.432 3 ↓

Analogs

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Popular Name: (4S)-8-fluoro-N-[(1R)-1-(3-thienyl)ethyl]thiochroman-4-amine (4S)-8-fluoro-N-[(1R)-1-(3-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) 2.96 8.61 -49.27 2 1 1 17 294.44 3 ↓
Mid Mid (pH 6-8) 2.96 8.62 -5.6 1 1 0 12 293.432 3 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]-8-fluoro-thiochroman-4-amine (4R)-N-[(1R)-1-(2,5-dimethyl-3-t…

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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 10.85 -47.5 2 1 1 17 322.494 3 ↓
Hi High (pH 8-9.5) 3.40 9.9 -7.06 1 1 0 12 321.486 3 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]-8-fluoro-thiochroman-4-amine (4R)-N-[(1S)-1-(2,5-dimethyl-3-t…

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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 10.24 -48.24 2 1 1 17 322.494 3 ↓
Hi High (pH 8-9.5) 3.40 9.76 -5.42 1 1 0 12 321.486 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]-8-fluoro-thiochroman-4-amine (4S)-N-[(1R)-1-(2,5-dimethyl-3-t…

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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 10.25 -48.04 2 1 1 17 322.494 3 ↓
Hi High (pH 8-9.5) 3.40 10.33 -6.46 1 1 0 12 321.486 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]-8-fluoro-thiochroman-4-amine (4S)-N-[(1S)-1-(2,5-dimethyl-3-t…

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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 10.88 -47.77 2 1 1 17 322.494 3 ↓
Hi High (pH 8-9.5) 3.40 10.22 -5.86 1 1 0 12 321.486 3 ↓

Parameters Provided:

ring.id = 125352
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 = 125352 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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