UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,2S)-2-[[(2R)-1,4-dioxan-2-yl]methylamino]cyclohexanecarbonitrile (1R,2S)-2-[[(2R)-1,4-dioxan-2-yl…

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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) 1.28 3.9 -49.08 2 4 1 59 225.312 3 ↓
Mid Mid (pH 6-8) 1.28 2.78 -10.99 1 4 0 54 224.304 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(2R)-1,4-dioxan-2-yl]methylamino]cyclohexanecarbonitrile (1R,2R)-2-[[(2R)-1,4-dioxan-2-yl…

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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) 1.28 4.13 -44.06 2 4 1 59 225.312 3 ↓
Mid Mid (pH 6-8) 1.28 3.06 -8.95 1 4 0 54 224.304 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(2R)-1,4-dioxan-2-yl]methylamino]cyclohexanecarbonitrile (1S,2S)-2-[[(2R)-1,4-dioxan-2-yl…

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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) 1.28 4.13 -42.27 2 4 1 59 225.312 3 ↓
Mid Mid (pH 6-8) 1.28 2.88 -6.25 1 4 0 54 224.304 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(2R)-1,4-dioxan-2-yl]methylamino]cyclohexanecarbonitrile (1S,2R)-2-[[(2R)-1,4-dioxan-2-yl…

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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) 1.28 3.91 -46.36 2 4 1 59 225.312 3 ↓
Mid Mid (pH 6-8) 1.28 2.75 -8.51 1 4 0 54 224.304 3 ↓

Analogs

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Popular Name: (1S,3R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methoxy-cyclohexanamine (1S,3R)-N-[[(2R)-1,4-dioxan-2-yl…

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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) 0.86 2.89 -40 2 4 1 44 230.328 4 ↓
Hi High (pH 8-9.5) 0.86 1.66 -4.62 1 4 0 40 229.32 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methoxy-cyclohexanamine (1S,3S)-N-[[(2R)-1,4-dioxan-2-yl…

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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) 0.86 3.04 -36.71 2 4 1 44 230.328 4 ↓
Hi High (pH 8-9.5) 0.86 1.8 -4.05 1 4 0 40 229.32 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methoxy-cyclohexanamine (1R,3R)-N-[[(2R)-1,4-dioxan-2-yl…

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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) 0.86 3.04 -37.06 2 4 1 44 230.328 4 ↓
Hi High (pH 8-9.5) 0.86 1.81 -4.44 1 4 0 40 229.32 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methoxy-cyclohexanamine (1R,3S)-N-[[(2R)-1,4-dioxan-2-yl…

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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) 0.86 2.89 -39.58 2 4 1 44 230.328 4 ↓
Hi High (pH 8-9.5) 0.86 1.68 -4.87 1 4 0 40 229.32 4 ↓

Parameters Provided:

ring.id = 156209
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 = 156209 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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