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Popular Name: 5-(chloromethyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]tetrazole 5-(chloromethyl)-1-[[(2R)-1,4-di…

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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) -0.37 2.03 -11.84 0 6 0 62 218.644 3 ↓

Analogs

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Popular Name: 5-(chloromethyl)-1-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazole 5-(chloromethyl)-1-[[(2S)-1,4-di…

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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) -0.37 1.8 -14.27 0 6 0 62 218.644 3 ↓

Analogs

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Popular Name: N-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]methyl]-2-methyl-propan-1-amine N-[[1-[[(2R)-1,4-dioxan-2-yl]met…

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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) -0.27 2.81 -57.87 2 7 1 79 256.33 6 ↓
Hi High (pH 8-9.5) -0.27 1.6 -11.25 1 7 0 74 255.322 6 ↓

Analogs

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Popular Name: N-[[1-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]methyl]-2-methyl-propan-1-amine N-[[1-[[(2S)-1,4-dioxan-2-yl]met…

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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) -0.27 2.9 -51.24 2 7 1 79 256.33 6 ↓
Hi High (pH 8-9.5) -0.27 1.68 -9.21 1 7 0 74 255.322 6 ↓

Analogs

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Popular Name: N-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]methyl]-2-methoxy-ethanamine N-[[1-[[(2R)-1,4-dioxan-2-yl]met…

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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) -1.40 0.5 -58.98 2 8 1 88 258.302 7 ↓
Mid Mid (pH 6-8) -1.40 -0.84 -13.49 1 8 0 83 257.294 7 ↓

Analogs

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Popular Name: N-[[1-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]methyl]-2-methoxy-ethanamine N-[[1-[[(2S)-1,4-dioxan-2-yl]met…

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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) -1.40 0.59 -52.11 2 8 1 88 258.302 7 ↓
Mid Mid (pH 6-8) -1.40 -0.76 -11.31 1 8 0 83 257.294 7 ↓

Analogs

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Popular Name: [1-[[(2R)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]methanamine [1-[[(2R)-1,4-dioxan-2-yl]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) -1.76 -1.39 -64.54 3 7 1 90 200.222 3 ↓
Hi High (pH 8-9.5) -1.76 -1.19 -11.18 2 7 0 88 199.214 3 ↓

Analogs

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Popular Name: [1-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]methanamine [1-[[(2S)-1,4-dioxan-2-yl]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) -1.76 -1.33 -62.78 3 7 1 90 200.222 3 ↓
Hi High (pH 8-9.5) -1.76 -1.77 -13.13 2 7 0 88 199.214 3 ↓

Analogs

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Popular Name: 1-[1-[[(2R)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-methyl-methanamine 1-[1-[[(2R)-1,4-dioxan-2-yl]meth…

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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) -1.39 0.5 -58.16 2 7 1 79 214.249 4 ↓
Hi High (pH 8-9.5) -1.39 -0.93 -11.62 1 7 0 74 213.241 4 ↓

Analogs

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Popular Name: 1-[1-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-methyl-methanamine 1-[1-[[(2S)-1,4-dioxan-2-yl]meth…

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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) -1.39 0.59 -52.09 2 7 1 79 214.249 4 ↓
Hi High (pH 8-9.5) -1.39 -0.85 -9.76 1 7 0 74 213.241 4 ↓

Analogs

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Popular Name: N-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]methyl]ethanamine N-[[1-[[(2R)-1,4-dioxan-2-yl]met…

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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) -1.01 1.36 -57.23 2 7 1 79 228.276 5 ↓
Hi High (pH 8-9.5) -1.01 0 -11.45 1 7 0 74 227.268 5 ↓

Analogs

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Popular Name: N-[[1-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]methyl]ethanamine N-[[1-[[(2S)-1,4-dioxan-2-yl]met…

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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) -1.01 1.45 -50.84 2 7 1 79 228.276 5 ↓
Hi High (pH 8-9.5) -1.01 0.09 -9.47 1 7 0 74 227.268 5 ↓

Analogs

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Popular Name: N-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]methyl]propan-1-amine N-[[1-[[(2R)-1,4-dioxan-2-yl]met…

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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) -0.51 2.11 -58.22 2 7 1 79 242.303 6 ↓
Hi High (pH 8-9.5) -0.51 0.77 -11.29 1 7 0 74 241.295 6 ↓

Analogs

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Popular Name: N-[[1-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]methyl]propan-1-amine N-[[1-[[(2S)-1,4-dioxan-2-yl]met…

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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) -0.51 2.21 -51.59 2 7 1 79 242.303 6 ↓
Hi High (pH 8-9.5) -0.51 0.85 -9.41 1 7 0 74 241.295 6 ↓

Analogs

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Popular Name: N-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]methyl]propan-2-amine N-[[1-[[(2R)-1,4-dioxan-2-yl]met…

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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) -0.72 1.89 -55.45 2 7 1 79 242.303 5 ↓
Hi High (pH 8-9.5) -0.72 0.7 -11.37 1 7 0 74 241.295 5 ↓

Analogs

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Popular Name: N-[[1-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]methyl]propan-2-amine N-[[1-[[(2S)-1,4-dioxan-2-yl]met…

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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) -0.72 1.98 -49.02 2 7 1 79 242.303 5 ↓
Hi High (pH 8-9.5) -0.72 0.78 -9.42 1 7 0 74 241.295 5 ↓

Analogs

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Popular Name: N-[[1-[[(2R)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]methyl]-2-methyl-propan-2-amine N-[[1-[[(2R)-1,4-dioxan-2-yl]met…

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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) -0.20 2.32 -52.19 2 7 1 79 256.33 5 ↓
Hi High (pH 8-9.5) -0.20 1.09 -11 1 7 0 74 255.322 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]methyl]-2-methyl-propan-2-amine N-[[1-[[(2S)-1,4-dioxan-2-yl]met…

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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) -0.20 2.4 -46.29 2 7 1 79 256.33 5 ↓
Hi High (pH 8-9.5) -0.20 1.17 -9.25 1 7 0 74 255.322 5 ↓

Parameters Provided:

ring.id = 151608
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 = 151608 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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