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Popular Name: (3R)-N-methyl-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]tetrahydrothiophen-3-amine (3R)-N-methyl-N-[2-[4-(methylami…

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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) 0.32 5.25 -102.53 3 5 2 52 257.407 6 ↓
Hi High (pH 8-9.5) 0.32 2.98 -45.23 2 5 1 51 256.399 6 ↓

Analogs

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Popular Name: (3S)-N-methyl-N-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]tetrahydrothiophen-3-amine (3S)-N-methyl-N-[2-[4-(methylami…

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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) 0.32 5.23 -102.03 3 5 2 52 257.407 6 ↓
Hi High (pH 8-9.5) 0.32 2.97 -44.31 2 5 1 51 256.399 6 ↓

Analogs

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Popular Name: (3R)-N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[2-[4-(ethylaminomethyl)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) 0.70 6.1 -100.88 3 5 2 52 271.434 7 ↓
Hi High (pH 8-9.5) 0.70 3.85 -43.69 2 5 1 51 270.426 7 ↓

Analogs

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Popular Name: (3S)-N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[2-[4-(ethylaminomethyl)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) 0.70 6.08 -101.8 3 5 2 52 271.434 7 ↓
Hi High (pH 8-9.5) 0.70 3.82 -43.56 2 5 1 51 270.426 7 ↓

Analogs

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Popular Name: (3R)-N-methyl-N-[2-[4-(propylaminomethyl)triazol-1-yl]ethyl]tetrahydrothiophen-3-amine (3R)-N-methyl-N-[2-[4-(propylami…

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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) 1.20 6.85 -102.15 3 5 2 52 285.461 8 ↓
Hi High (pH 8-9.5) 1.20 4.59 -44.42 2 5 1 51 284.453 8 ↓

Analogs

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Popular Name: (3S)-N-methyl-N-[2-[4-(propylaminomethyl)triazol-1-yl]ethyl]tetrahydrothiophen-3-amine (3S)-N-methyl-N-[2-[4-(propylami…

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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) 1.20 6.83 -103.06 3 5 2 52 285.461 8 ↓
Hi High (pH 8-9.5) 1.20 4.59 -44.37 2 5 1 51 284.453 8 ↓

Analogs

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Popular Name: (3R)-N-[2-[4-[(isopropylamino)methyl]triazol-1-yl]ethyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[2-[4-[(isopropylamino)me…

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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) 1.00 6.64 -100.83 3 5 2 52 285.461 7 ↓
Hi High (pH 8-9.5) 1.00 4.36 -43.4 2 5 1 51 284.453 7 ↓

Analogs

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Popular Name: (3S)-N-[2-[4-[(isopropylamino)methyl]triazol-1-yl]ethyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[2-[4-[(isopropylamino)me…

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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) 1.00 6.61 -100.38 3 5 2 52 285.461 7 ↓
Hi High (pH 8-9.5) 1.00 4.35 -42.47 2 5 1 51 284.453 7 ↓

Analogs

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Popular Name: (3R)-N-[2-[4-[(tert-butylamino)methyl]triazol-1-yl]ethyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[2-[4-[(tert-butylamino)m…

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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 7.06 -100.1 3 5 2 52 299.488 7 ↓
Hi High (pH 8-9.5) 1.51 4.78 -41.2 2 5 1 51 298.48 7 ↓

Analogs

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Popular Name: (3S)-N-[2-[4-[(tert-butylamino)methyl]triazol-1-yl]ethyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[2-[4-[(tert-butylamino)m…

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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 7.04 -99.62 3 5 2 52 299.488 7 ↓
Hi High (pH 8-9.5) 1.51 4.78 -40.31 2 5 1 51 298.48 7 ↓

Analogs

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Popular Name: (3R)-N-[2-[4-[(isobutylamino)methyl]triazol-1-yl]ethyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[2-[4-[(isobutylamino)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) 1.45 7.57 -104.21 3 5 2 52 299.488 8 ↓
Hi High (pH 8-9.5) 1.45 5.28 -45.53 2 5 1 51 298.48 8 ↓

Analogs

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Popular Name: (3S)-N-[2-[4-[(isobutylamino)methyl]triazol-1-yl]ethyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[2-[4-[(isobutylamino)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) 1.45 7.53 -103.75 3 5 2 52 299.488 8 ↓
Hi High (pH 8-9.5) 1.45 5.27 -44.64 2 5 1 51 298.48 8 ↓

Analogs

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Popular Name: (3R)-N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-N-methyl-tetrahydrothiophen-3-amine (3R)-N-[2-[4-(aminomethyl)triazo…

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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) -0.05 3.38 -107.05 4 5 2 63 243.38 5 ↓
Hi High (pH 8-9.5) -0.05 1.1 -50.39 3 5 1 62 242.372 5 ↓

Analogs

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Popular Name: (3S)-N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-N-methyl-tetrahydrothiophen-3-amine (3S)-N-[2-[4-(aminomethyl)triazo…

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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) -0.05 3.36 -106.65 4 5 2 63 243.38 5 ↓
Hi High (pH 8-9.5) -0.05 1.1 -49.47 3 5 1 62 242.372 5 ↓

Analogs

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Popular Name: 1-[2-[methyl-[(3R)-tetrahydrothiophen-3-yl]amino]ethyl]triazole-4-carboxylic 1-[2-[methyl-[(3R)-tetrahydrothi…

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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) 0.34 5.82 -78.06 1 6 0 75 256.331 5 ↓
Hi High (pH 8-9.5) 0.34 3.55 -51.03 0 6 -1 74 255.323 5 ↓

Analogs

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Popular Name: 1-[2-[methyl-[(3S)-tetrahydrothiophen-3-yl]amino]ethyl]triazole-4-carboxylic 1-[2-[methyl-[(3S)-tetrahydrothi…

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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) 0.34 5.77 -78.79 1 6 0 75 256.331 5 ↓
Hi High (pH 8-9.5) 0.34 3.53 -50.86 0 6 -1 74 255.323 5 ↓

Parameters Provided:

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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 = 237221 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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