UCSF
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Analogs

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Popular Name: (1S,2R)-2-(1,3-benzodioxol-4-ylmethylamino)cyclohexanecarbonitrile (1S,2R)-2-(1,3-benzodioxol-4-ylm…

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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) 2.92 6.31 -48.04 2 4 1 59 259.329 3 ↓
Mid Mid (pH 6-8) 2.92 5.22 -10.34 1 4 0 54 258.321 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(1,3-benzodioxol-4-ylmethylamino)cyclohexanecarbonitrile (1S,2S)-2-(1,3-benzodioxol-4-ylm…

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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) 2.92 6.53 -44.06 2 4 1 59 259.329 3 ↓
Mid Mid (pH 6-8) 2.92 5.5 -8.37 1 4 0 54 258.321 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(1,3-benzodioxol-4-ylmethylamino)cyclohexanecarbonitrile (1R,2R)-2-(1,3-benzodioxol-4-ylm…

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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) 2.92 6.53 -47.22 2 4 1 59 259.329 3 ↓
Mid Mid (pH 6-8) 2.92 5.32 -9.23 1 4 0 54 258.321 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(1,3-benzodioxol-4-ylmethylamino)cyclohexanecarbonitrile (1R,2S)-2-(1,3-benzodioxol-4-ylm…

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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) 2.92 6.31 -52.7 2 4 1 59 259.329 3 ↓
Mid Mid (pH 6-8) 2.92 5.19 -11.28 1 4 0 54 258.321 3 ↓

Analogs

53113723
53113723
36167787
36167787

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-4-ylmethyl)-4-ethyl-cyclohexanamine N-(1,3-benzodioxol-4-ylmethyl)-4…

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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) 3.73 7.76 -37.51 2 3 1 35 262.373 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-N-(1,3-benzodioxol-4-ylmethyl)-2,4-dimethyl-cyclohexanamine (1S,2R,4R)-N-(1,3-benzodioxol-4-…

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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) 3.52 7.79 -37.23 2 3 1 35 262.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-N-(1,3-benzodioxol-4-ylmethyl)-2,4-dimethyl-cyclohexanamine (1S,2R,4S)-N-(1,3-benzodioxol-4-…

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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) 3.52 7.37 -39.04 2 3 1 35 262.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-N-(1,3-benzodioxol-4-ylmethyl)-2,4-dimethyl-cyclohexanamine (1R,2R,4R)-N-(1,3-benzodioxol-4-…

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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) 3.52 7.58 -38.07 2 3 1 35 262.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-N-(1,3-benzodioxol-4-ylmethyl)-2,4-dimethyl-cyclohexanamine (1R,2R,4S)-N-(1,3-benzodioxol-4-…

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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) 3.52 7.35 -38.06 2 3 1 35 262.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-N-(1,3-benzodioxol-4-ylmethyl)-3-methoxy-cyclohexanamine (1S,3R)-N-(1,3-benzodioxol-4-ylm…

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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) 2.50 5.29 -41.88 2 4 1 44 264.345 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-(1,3-benzodioxol-4-ylmethyl)-3-methoxy-cyclohexanamine (1S,3S)-N-(1,3-benzodioxol-4-ylm…

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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) 2.50 5.44 -37.78 2 4 1 44 264.345 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-N-(1,3-benzodioxol-4-ylmethyl)-3-methoxy-cyclohexanamine (1R,3R)-N-(1,3-benzodioxol-4-ylm…

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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) 2.50 5.45 -38.51 2 4 1 44 264.345 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N-(1,3-benzodioxol-4-ylmethyl)-3-methoxy-cyclohexanamine (1R,3S)-N-(1,3-benzodioxol-4-ylm…

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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) 2.50 5.29 -41.18 2 4 1 44 264.345 4 ↓

Parameters Provided:

ring.id = 156224
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 = 156224 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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