UCSF
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Analogs

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Popular Name: (1S,2R)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]tetralin-1-amine (1S,2R)-2-[4-[(1R)-1-methylpropy…

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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) 1.05 7.1 -100.68 4 3 2 35 289.467 3 ↓
Hi High (pH 8-9.5) 1.05 4.91 -1.99 2 3 0 32 287.451 3 ↓
Mid Mid (pH 6-8) 1.05 6.84 -33.34 3 3 1 34 288.459 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]tetralin-1-amine (1S,2R)-2-[4-[(1S)-1-methylpropy…

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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) 1.05 7.15 -100.35 4 3 2 35 289.467 3 ↓
Hi High (pH 8-9.5) 1.05 4.94 -1.99 2 3 0 32 287.451 3 ↓
Mid Mid (pH 6-8) 1.05 6.87 -33.6 3 3 1 34 288.459 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]tetralin-1-amine (1S,2S)-2-[4-[(1R)-1-methylpropy…

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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) 1.05 6.66 -100.26 4 3 2 35 289.467 3 ↓
Hi High (pH 8-9.5) 1.05 4.52 -1.74 2 3 0 32 287.451 3 ↓
Mid Mid (pH 6-8) 1.05 6.34 -33.85 3 3 1 34 288.459 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]tetralin-1-amine (1S,2S)-2-[4-[(1S)-1-methylpropy…

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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) 1.05 6.66 -100.09 4 3 2 35 289.467 3 ↓
Hi High (pH 8-9.5) 1.05 4.48 -1.79 2 3 0 32 287.451 3 ↓
Mid Mid (pH 6-8) 1.05 6.35 -33.91 3 3 1 34 288.459 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]tetralin-1-ol (1S,2R)-2-[4-[(1R)-1-methylpropy…

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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) 2.75 6.21 -32.68 2 3 1 28 289.443 3 ↓
Hi High (pH 8-9.5) 2.75 4.38 -3.56 1 3 0 27 288.435 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]tetralin-1-ol (1S,2R)-2-[4-[(1S)-1-methylpropy…

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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) 2.75 6.21 -32.71 2 3 1 28 289.443 3 ↓
Hi High (pH 8-9.5) 2.75 4.32 -3.57 1 3 0 27 288.435 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]tetralin-1-ol (1S,2S)-2-[4-[(1R)-1-methylpropy…

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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) 2.75 5.9 -33.9 2 3 1 28 289.443 3 ↓
Hi High (pH 8-9.5) 2.75 4.09 -3.72 1 3 0 27 288.435 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]tetralin-1-ol (1S,2S)-2-[4-[(1S)-1-methylpropy…

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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) 2.75 5.9 -33.92 2 3 1 28 289.443 3 ↓
Hi High (pH 8-9.5) 2.75 4.03 -3.66 1 3 0 27 288.435 3 ↓

Analogs

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Popular Name: (1S,2R)-2-(4-isobutylpiperazin-1-yl)tetralin-1-amine (1S,2R)-2-(4-isobutylpiperazin-1…

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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) 0.97 7.45 -102.61 4 3 2 35 289.467 3 ↓
Hi High (pH 8-9.5) 0.97 5.19 -2.04 2 3 0 32 287.451 3 ↓
Mid Mid (pH 6-8) 0.97 7.19 -35.32 3 3 1 34 288.459 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(4-isobutylpiperazin-1-yl)tetralin-1-amine (1S,2S)-2-(4-isobutylpiperazin-1…

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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) 0.97 7 -102.29 4 3 2 35 289.467 3 ↓
Hi High (pH 8-9.5) 0.97 4.85 -1.89 2 3 0 32 287.451 3 ↓
Mid Mid (pH 6-8) 0.97 6.68 -35.8 3 3 1 34 288.459 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(4-isobutylpiperazin-1-yl)tetralin-1-amine (1R,2R)-2-(4-isobutylpiperazin-1…

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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) 0.97 6.88 -102.39 4 3 2 35 289.467 3 ↓
Hi High (pH 8-9.5) 0.97 4.4 -1.97 2 3 0 32 287.451 3 ↓
Mid Mid (pH 6-8) 0.97 6.37 -33.46 3 3 1 34 288.459 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(4-isobutylpiperazin-1-yl)tetralin-1-amine (1R,2S)-2-(4-isobutylpiperazin-1…

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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) 0.97 7.44 -102.87 4 3 2 35 289.467 3 ↓
Hi High (pH 8-9.5) 0.97 4.83 -1.87 2 3 0 32 287.451 3 ↓
Mid Mid (pH 6-8) 0.97 6.8 -32.33 3 3 1 34 288.459 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(4-isobutylpiperazin-1-yl)tetralin-1-ol (1S,2R)-2-(4-isobutylpiperazin-1…

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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) 2.67 6.58 -34.45 2 3 1 28 289.443 3 ↓
Hi High (pH 8-9.5) 2.67 4.58 -3.74 1 3 0 27 288.435 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(4-isobutylpiperazin-1-yl)tetralin-1-ol (1S,2S)-2-(4-isobutylpiperazin-1…

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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) 2.67 6.25 -35.74 2 3 1 28 289.443 3 ↓
Hi High (pH 8-9.5) 2.67 4.28 -3.87 1 3 0 27 288.435 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(4-isobutylpiperazin-1-yl)tetralin-1-ol (1R,2R)-2-(4-isobutylpiperazin-1…

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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) 2.67 6.24 -35.73 2 3 1 28 289.443 3 ↓
Hi High (pH 8-9.5) 2.67 4.28 -3.81 1 3 0 27 288.435 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(4-isobutylpiperazin-1-yl)tetralin-1-ol (1R,2S)-2-(4-isobutylpiperazin-1…

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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) 2.67 6.54 -34.53 2 3 1 28 289.443 3 ↓
Hi High (pH 8-9.5) 2.67 4.56 -3.71 1 3 0 27 288.435 3 ↓

Analogs

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Popular Name: 2-[4-[(2S)-tetralin-2-yl]piperazin-1-yl]acetic 2-[4-[(2S)-tetralin-2-yl]piperaz…

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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) 0.87 7.96 -31.73 1 4 0 48 274.364 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(2R)-tetralin-2-yl]piperazin-1-yl]acetic 2-[4-[(2R)-tetralin-2-yl]piperaz…

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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) 0.87 8 -31.76 1 4 0 48 274.364 3 ↓

Analogs

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Popular Name: (1S,2R)-2-(4-tert-butylpiperazin-1-yl)tetralin-1-amine (1S,2R)-2-(4-tert-butylpiperazin…

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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) 1.03 6.79 -99.53 4 3 2 35 289.467 2 ↓
Hi High (pH 8-9.5) 1.03 4.65 -39.46 3 3 1 34 288.459 2 ↓

Analogs

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Popular Name: (1S,2S)-2-(4-tert-butylpiperazin-1-yl)tetralin-1-amine (1S,2S)-2-(4-tert-butylpiperazin…

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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) 1.03 6.29 -99.18 4 3 2 35 289.467 2 ↓
Hi High (pH 8-9.5) 1.03 4.17 -41.37 3 3 1 34 288.459 2 ↓

Analogs

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Popular Name: (1R,2R)-2-(4-tert-butylpiperazin-1-yl)tetralin-1-amine (1R,2R)-2-(4-tert-butylpiperazin…

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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) 1.03 6.19 -99.53 4 3 2 35 289.467 2 ↓
Hi High (pH 8-9.5) 1.03 4.07 -41.5 3 3 1 34 288.459 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(4-tert-butylpiperazin-1-yl)tetralin-1-amine (1R,2S)-2-(4-tert-butylpiperazin…

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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) 1.03 6.74 -99.49 4 3 2 35 289.467 2 ↓
Hi High (pH 8-9.5) 1.03 4.6 -39.46 3 3 1 34 288.459 2 ↓

Parameters Provided:

ring.id = 391806
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 = 391806 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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