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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(1,4-thiazepan-4-ylmethyl)cyclohexanol (1S,2S)-2-(1,4-thiazepan-4-ylmet…

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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 5.91 -34.51 2 2 1 25 230.397 2 ↓
Hi High (pH 8-9.5) 2.14 4.19 -2.72 1 2 0 23 229.389 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(1,4-thiazepan-4-ylmethyl)cyclohexanol (1R,2S)-2-(1,4-thiazepan-4-ylmet…

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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 -33.41 2 2 1 25 230.397 2 ↓
Hi High (pH 8-9.5) 2.14 4.08 -2.57 1 2 0 23 229.389 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(1,4-thiazepan-4-ylmethyl)cyclohexanol (1S,2R)-2-(1,4-thiazepan-4-ylmet…

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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 -33.68 2 2 1 25 230.397 2 ↓
Hi High (pH 8-9.5) 2.14 4.13 -2.73 1 2 0 23 229.389 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(1,4-thiazepan-4-ylmethyl)cyclohexanol (1R,2R)-2-(1,4-thiazepan-4-ylmet…

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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 5.91 -34.5 2 2 1 25 230.397 2 ↓
Hi High (pH 8-9.5) 2.14 4.26 -2.59 1 2 0 23 229.389 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-methyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanol (1S,2S,4R)-4-methyl-2-(1,4-thiaz…

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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) 2.15 6.6 -34.88 2 2 1 25 244.424 2 ↓
Hi High (pH 8-9.5) 2.15 5.36 -2.24 1 2 0 23 243.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-methyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanol (1S,2S,4S)-4-methyl-2-(1,4-thiaz…

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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) 2.15 6.29 -34.79 2 2 1 25 244.424 2 ↓
Hi High (pH 8-9.5) 2.15 4.63 -2.67 1 2 0 23 243.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-4-methyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanol (1R,2S,4R)-4-methyl-2-(1,4-thiaz…

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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) 2.15 7.01 -30.81 2 2 1 25 244.424 2 ↓
Hi High (pH 8-9.5) 2.15 6.34 -1.96 1 2 0 23 243.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-4-methyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanol (1R,2S,4S)-4-methyl-2-(1,4-thiaz…

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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) 2.15 6.77 -30.83 2 2 1 25 244.424 2 ↓
Hi High (pH 8-9.5) 2.15 6.11 -1.94 1 2 0 23 243.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanol (1S,2S,4R)-4-ethyl-2-(1,4-thiaze…

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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 7.26 -34.84 2 2 1 25 258.451 3 ↓
Hi High (pH 8-9.5) 2.83 6.01 -2.23 1 2 0 23 257.443 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanol (1S,2S,4S)-4-ethyl-2-(1,4-thiaze…

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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 6.77 -33.29 2 2 1 25 258.451 3 ↓
Hi High (pH 8-9.5) 2.83 5.12 -2.38 1 2 0 23 257.443 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanol (1R,2S,4R)-4-ethyl-2-(1,4-thiaze…

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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 7.66 -31 2 2 1 25 258.451 3 ↓
Hi High (pH 8-9.5) 2.83 6.99 -1.88 1 2 0 23 257.443 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-4-ethyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanol (1R,2S,4S)-4-ethyl-2-(1,4-thiaze…

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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 6.9 -37.94 2 2 1 25 258.451 3 ↓
Hi High (pH 8-9.5) 2.83 5.66 -2.56 1 2 0 23 257.443 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-propyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanol (1S,2S,4R)-4-propyl-2-(1,4-thiaz…

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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) 3.39 8.01 -34.94 2 2 1 25 272.478 4 ↓
Hi High (pH 8-9.5) 3.39 6.77 -2.18 1 2 0 23 271.47 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-propyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanol (1S,2S,4S)-4-propyl-2-(1,4-thiaz…

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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) 3.39 8.13 -30.53 2 2 1 25 272.478 4 ↓
Hi High (pH 8-9.5) 3.39 7.46 -1.83 1 2 0 23 271.47 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-4-propyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanol (1R,2S,4R)-4-propyl-2-(1,4-thiaz…

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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) 3.39 8.41 -31.07 2 2 1 25 272.478 4 ↓
Hi High (pH 8-9.5) 3.39 7.75 -1.87 1 2 0 23 271.47 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-4-propyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanol (1R,2S,4S)-4-propyl-2-(1,4-thiaz…

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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) 3.39 7.66 -38.11 2 2 1 25 272.478 4 ↓
Hi High (pH 8-9.5) 3.39 6.42 -2.55 1 2 0 23 271.47 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanol (1S,2S,4R)-4-tert-butyl-2-(1,4-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) 3.47 7.93 -35.56 2 2 1 25 286.505 3 ↓
Hi High (pH 8-9.5) 3.47 6.25 -2.24 1 2 0 23 285.497 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanol (1S,2S,4S)-4-tert-butyl-2-(1,4-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) 3.47 7.5 -33.96 2 2 1 25 286.505 3 ↓
Hi High (pH 8-9.5) 3.47 5.86 -2.29 1 2 0 23 285.497 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-4-tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanol (1R,2S,4R)-4-tert-butyl-2-(1,4-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) 3.47 8.38 -31.75 2 2 1 25 286.505 3 ↓
Hi High (pH 8-9.5) 3.47 7.72 -1.8 1 2 0 23 285.497 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-4-tert-butyl-2-(1,4-thiazepan-4-ylmethyl)cyclohexanol (1R,2S,4S)-4-tert-butyl-2-(1,4-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) 3.47 7.65 -38.05 2 2 1 25 286.505 3 ↓
Hi High (pH 8-9.5) 3.47 6.41 -2.29 1 2 0 23 285.497 3 ↓

Analogs

42443519
42443519
42443610
42443610
42443612
42443612
42443614
42443614
42443616
42443616

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclohexyl-2-(1,4-thiazepan-4-yl)ethanamine (2S)-2-cyclohexyl-2-(1,4-thiazep…

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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) 2.08 5.37 -46.81 3 2 1 31 243.44 3 ↓
Lo Low (pH 4.5-6) 2.08 6.45 -130.87 4 2 2 32 244.448 3 ↓

Analogs

42443610
42443610
42443612
42443612
42443614
42443614
42443616
42443616
71161782
71161782

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclohexyl-2-(1,4-thiazepan-4-yl)ethanamine (2R)-2-cyclohexyl-2-(1,4-thiazep…

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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) 2.08 4.93 -46.64 3 2 1 31 243.44 3 ↓
Lo Low (pH 4.5-6) 2.08 6.84 -128.06 4 2 2 32 244.448 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,4-thiazepan-4-ylmethyl)cyclohexanamine 4-(1,4-thiazepan-4-ylmethyl)cycl…

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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) 1.18 6.2 -95.41 4 2 2 32 230.421 2 ↓
Hi High (pH 8-9.5) 1.18 4.7 -42.3 3 2 1 31 229.413 2 ↓

Parameters Provided:

ring.id = 114811
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 = 114811 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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