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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: 4-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1,2,4-triazole-3-thiol 4-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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) 1.22 8.01 -60.64 1 4 0 35 224.333 1 ↓
Hi High (pH 8-9.5) 1.22 5.77 -43.75 0 4 -1 34 223.325 1 ↓
Lo Low (pH 4.5-6) 0.49 7.88 -51.32 2 4 1 38 225.341 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1,2,4-triazole-3-thiol 4-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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) 1.22 8.15 -59.69 1 4 0 35 224.333 1 ↓
Hi High (pH 8-9.5) 1.22 6 -44.44 0 4 -1 34 223.325 1 ↓
Lo Low (pH 4.5-6) 0.49 8.01 -50.34 2 4 1 38 225.341 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-methyl-1,2,4-triazole-3-thiol 4-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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) 1.30 8.14 -62.88 1 4 0 35 238.36 1 ↓
Hi High (pH 8-9.5) 1.30 7.57 -46.07 0 4 -1 34 237.352 1 ↓
Mid Mid (pH 6-8) 0.58 8.01 -49.84 2 4 1 38 239.368 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-methyl-1,2,4-triazole-3-thiol 4-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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) 1.30 7.9 -51.66 1 4 0 35 238.36 1 ↓
Hi High (pH 8-9.5) 1.30 5.75 -46.23 0 4 -1 34 237.352 1 ↓
Mid Mid (pH 6-8) 0.58 7.8 -42.2 2 4 1 38 239.368 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-ethyl-1,2,4-triazole-3-thiol 4-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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) 1.88 8.73 -39.38 1 4 0 35 252.387 2 ↓
Hi High (pH 8-9.5) 1.88 8.18 -45.9 0 4 -1 34 251.379 2 ↓
Mid Mid (pH 6-8) 1.15 8.77 -35.78 2 4 1 38 253.395 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-ethyl-1,2,4-triazole-3-thiol 4-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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) 1.88 8.48 -51.44 1 4 0 35 252.387 2 ↓
Hi High (pH 8-9.5) 1.88 6.33 -46.07 0 4 -1 34 251.379 2 ↓
Mid Mid (pH 6-8) 1.15 8.63 -42.19 2 4 1 38 253.395 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-propyl-1,2,4-triazole-3-thiol 4-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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) 2.38 9.5 -39.05 1 4 0 35 266.414 3 ↓
Hi High (pH 8-9.5) 2.38 8.96 -45.57 0 4 -1 34 265.406 3 ↓
Lo Low (pH 4.5-6) 1.65 9.55 -35.68 2 4 1 38 267.422 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-propyl-1,2,4-triazole-3-thiol 4-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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) 2.38 9.26 -51.07 1 4 0 35 266.414 3 ↓
Hi High (pH 8-9.5) 2.38 7.1 -45.67 0 4 -1 34 265.406 3 ↓
Lo Low (pH 4.5-6) 1.65 9.41 -41.95 2 4 1 38 267.422 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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) 2.36 9.11 -39.08 1 4 0 35 266.414 2 ↓
Hi High (pH 8-9.5) 2.36 8.62 -45.93 0 4 -1 34 265.406 2 ↓
Mid Mid (pH 6-8) 1.63 8.94 -34.32 2 4 1 38 267.422 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-isopropyl-1,2,4-triazole-3-thiol 4-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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) 2.36 8.94 -51.18 1 4 0 35 266.414 2 ↓
Hi High (pH 8-9.5) 2.36 6.78 -46.24 0 4 -1 34 265.406 2 ↓
Mid Mid (pH 6-8) 1.63 9.01 -41.2 2 4 1 38 267.422 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R,8aR)-1,2,3,5,6,7,8,8a…

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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) 0.67 9.32 -71.5 1 6 0 75 282.369 4 ↓
Hi High (pH 8-9.5) 0.67 7.08 -44.83 0 6 -1 74 281.361 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S,8aR)-1,2,3,5,6,7,8,8a…

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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) 0.67 9.45 -70.78 1 6 0 75 282.369 4 ↓
Hi High (pH 8-9.5) 0.67 7.3 -45.79 0 6 -1 74 281.361 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]aceti 2-[[4-[(1R,8aR)-1,2,3,5,6,7,8,8a…

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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) 0.76 9.44 -72.42 1 6 0 75 296.396 4 ↓
Hi High (pH 8-9.5) 0.76 8.89 -55.54 0 6 -1 74 295.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]aceti 2-[[4-[(1S,8aR)-1,2,3,5,6,7,8,8a…

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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) 0.76 9.21 -67.37 1 6 0 75 296.396 4 ↓
Hi High (pH 8-9.5) 0.76 7.05 -49.64 0 6 -1 74 295.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1R,8aR)-1,2,3,5,6,7,8,8a…

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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) 1.33 10.03 -60.24 1 6 0 75 310.423 5 ↓
Hi High (pH 8-9.5) 1.33 9.49 -55.12 0 6 -1 74 309.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[(1S,8aR)-1,2,3,5,6,7,8,8a…

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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) 1.33 9.79 -67.13 1 6 0 75 310.423 5 ↓
Hi High (pH 8-9.5) 1.33 7.63 -49.2 0 6 -1 74 309.415 5 ↓

Parameters Provided:

ring.id = 589370
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 = 589370 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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