User Information

• Synonyms (0)
• Vendors (1)
• Annotations (1)
• Representations (2)
• Notes (0)
• Targets (0)
• Clustered (0)
• Reactome (0)
• Rings (0)
• Analogs (14)

ZINC20040982

• 20040982

Physical Representations

Activity (Go SEA)

• 36976447
• 36976449
• 36976451
• 36976599
• 36976601
• 36976800
• 36976802
• 36976902
• 36976904
• 36977277
• 36977279
  

  Analogs

  20040980

  

  20040982

  

  36976765

  

  Popular Name: (3S)-3-[(2-hydroxy-1-naphthyl)methylamino]azepan-2-one (3S)-3-[(2-hydroxy-1-naphthyl)me…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43688074

  • Enamine BB Make on Demand

    • BBV-27161457

  • UORSY BB Make-on-demand

    • BBV-27161457

  Draw Identity 99% 90% 80% 70%

  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)	2.60	4	-8.89	3	4	0	61	284.359	3	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.60	4.75	-47.38	2	4	-1	64	283.351	3	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.60	5.04	-34.07	3	4	0	69	284.359	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC36977279
• 36977395
  

  Analogs

  37826481

  

  37826482

  

  37826483

  

  37826484

  

  37826571

  

  Popular Name: (3R)-3-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]azepan-2-one (3R)-3-[[(1R)-1-(2-hydroxyphenyl…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43688090

  • UORSY BB Make-on-demand

    • BBV-27161473

  Draw Identity 99% 90% 80% 70%

  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)	2.00	2.91	-40.21	4	4	1	66	249.334	3	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.00	2.89	-8.15	3	4	0	61	248.326	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC36977395
• 36977397
  

  Analogs

  37826481

  

  37826482

  

  37826483

  

  37826484

  

  37826571

  

  Popular Name: (3S)-3-[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]azepan-2-one (3S)-3-[[(1S)-1-(2-hydroxyphenyl…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43688090

  • UORSY BB Make-on-demand

    • BBV-27161473

  Draw Identity 99% 90% 80% 70%

  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)	2.00	2.99	-38.76	4	4	1	66	249.334	3	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.00	2.6	-9.73	3	4	0	61	248.326	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC36977397
• 36977399
  

  Analogs

  37826481

  

  37826482

  

  37826483

  

  37826484

  

  37826571

  

  Popular Name: (3S)-3-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]azepan-2-one (3S)-3-[[(1R)-1-(2-hydroxyphenyl…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43688090

  • UORSY BB Make-on-demand

    • BBV-27161473

  Draw Identity 99% 90% 80% 70%

  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)	2.00	2.64	-40.54	4	4	1	66	249.334	3	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	2.00	2.82	-9.78	3	4	0	61	248.326	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC36977399