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Analogs

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Popular Name: 3-[(3S)-3-methyl-3-piperidyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine 3-[(3S)-3-methyl-3-piperidyl]-6,…

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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) 1.19 6.2 -44.38 2 4 1 47 235.355 1 ↓

Analogs

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Popular Name: 3-[(3R)-3-methyl-3-piperidyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine 3-[(3R)-3-methyl-3-piperidyl]-6,…

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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) 1.19 6.22 -52.24 2 4 1 47 235.355 1 ↓

Analogs

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Popular Name: 3-[(3S)-3-ethyl-3-piperidyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine 3-[(3S)-3-ethyl-3-piperidyl]-6,7…

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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) 1.51 6.36 -54.26 2 4 1 47 249.382 2 ↓

Analogs

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Popular Name: 3-[(3R)-3-ethyl-3-piperidyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine 3-[(3R)-3-ethyl-3-piperidyl]-6,7…

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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) 1.51 6.37 -53.52 2 4 1 47 249.382 2 ↓

Analogs

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Popular Name: 3-[(3S)-3-propyl-3-piperidyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine 3-[(3S)-3-propyl-3-piperidyl]-6,…

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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) 2.07 7.12 -54.53 2 4 1 47 263.409 3 ↓

Analogs

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Popular Name: 3-[(3R)-3-propyl-3-piperidyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine 3-[(3R)-3-propyl-3-piperidyl]-6,…

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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) 2.07 7.13 -53.85 2 4 1 47 263.409 3 ↓

Analogs

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Popular Name: [(1S)-1-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]penty [(1S)-1-[(3S)-3-(6,7,8,9-tetrahy…

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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) 1.47 6.96 -23.37 3 8 0 106 376.505 6 ↓

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) 0.98 9.73 -51.01 1 6 1 61 307.418 5 ↓
Mid Mid (pH 6-8) 0.98 7.5 -14.19 0 6 0 60 306.41 5 ↓

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) 0.98 9.73 -51.23 1 6 1 61 307.418 5 ↓
Mid Mid (pH 6-8) 0.98 7.5 -14.15 0 6 0 60 306.41 5 ↓

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) 1.02 6.93 -11.62 0 6 0 60 292.383 4 ↓
Mid Mid (pH 6-8) 1.02 9.09 -44.27 1 6 1 61 293.391 4 ↓

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) 1.02 6.93 -11.65 0 6 0 60 292.383 4 ↓
Mid Mid (pH 6-8) 1.02 9.09 -44.58 1 6 1 61 293.391 4 ↓

Analogs

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Popular Name: 3-[(3R)-1-allyl-3-piperidyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine 3-[(3R)-1-allyl-3-piperidyl]-6,7…

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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) 1.80 9.55 -41.55 1 4 1 35 261.393 3 ↓
Hi High (pH 8-9.5) 1.80 7.29 -9.28 0 4 0 34 260.385 3 ↓

Analogs

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Popular Name: 3-[(3S)-1-(3-methoxypropyl)-3-piperidyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine 3-[(3S)-1-(3-methoxypropyl)-3-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) 1.41 8.79 -44.66 1 5 1 44 293.435 5 ↓
Hi High (pH 8-9.5) 1.41 6.57 -10.32 0 5 0 43 292.427 5 ↓

Analogs

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Popular Name: 3-[(3R)-1-(3-methoxypropyl)-3-piperidyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine 3-[(3R)-1-(3-methoxypropyl)-3-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) 1.41 8.79 -44.85 1 5 1 44 293.435 5 ↓
Hi High (pH 8-9.5) 1.41 6.57 -10.29 0 5 0 43 292.427 5 ↓

Parameters Provided:

ring.id = 158575
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 = 158575 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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