User Information

• Synonyms (0)
• Vendors (2)
• Annotations (1)
• Representations (1)
• Notes (0)
• Targets (0)
• Clustered (0)
• Reactome (0)
• Rings (0)
• Analogs (7)

ZINC20567049

• 20567049

Physical Representations

Activity (Go SEA)

• 36979136
  

  Analogs

  15836743

  

  Popular Name: 4-[(1S)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]propyl]phenol 4-[(1S)-1-[[(1S)-1-(4-chlorophen…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43688631

  • Enamine BB Make on Demand

    • BBV-27162016

  • UORSY BB Make-on-demand

    • BBV-27162016

  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)	3.41	8.65	-40.79	3	2	1	37	304.841	6	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	3.41	7.94	-3.92	2	2	0	32	303.833	6	↓ MOL2 SDF SMILES Flexibase

  More about ZINC36979136
• 36979140
  

  Analogs

  15836743

  

  Popular Name: 4-[(1S)-1-[[(1R)-1-(4-chlorophenyl)propyl]amino]propyl]phenol 4-[(1S)-1-[[(1R)-1-(4-chlorophen…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43688631

  • Enamine BB Make on Demand

    • BBV-27162016

  • UORSY BB Make-on-demand

    • BBV-27162016

  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)	3.41	7.77	-42.52	3	2	1	37	304.841	6	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	3.41	7.71	-3.84	2	2	0	32	303.833	6	↓ MOL2 SDF SMILES Flexibase

  More about ZINC36979140
• 36979142
  

  Analogs

  15836743

  

  Popular Name: 4-[(1R)-1-[[(1R)-1-(4-chlorophenyl)propyl]amino]propyl]phenol 4-[(1R)-1-[[(1R)-1-(4-chlorophen…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43688631

  • Enamine BB Make on Demand

    • BBV-27162016

  • UORSY BB Make-on-demand

    • BBV-27162016

  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)	3.41	8.65	-40.39	3	2	1	37	304.841	6	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	3.41	7.92	-3.99	2	2	0	32	303.833	6	↓ MOL2 SDF SMILES Flexibase

  More about ZINC36979142
• 36979246
  

  Analogs

  15836743

  

  Popular Name: 4-[(1S)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]ethyl]phenol 4-[(1S)-1-[[(1S)-1-(4-chlorophen…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43688648

  • Enamine BB Make on Demand

    • BBV-27162033

  • UORSY BB Make-on-demand

    • BBV-27162033

  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)	3.81	7.79	-45.27	3	2	1	37	290.814	5	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	3.81	7.06	-4.5	2	2	0	32	289.806	5	↓ MOL2 SDF SMILES Flexibase

  More about ZINC36979246
• 36979248
  

  Analogs

  15836743

  

  Popular Name: 4-[(1S)-1-[[(1R)-1-(4-chlorophenyl)propyl]amino]ethyl]phenol 4-[(1S)-1-[[(1R)-1-(4-chlorophen…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43688648

  • Enamine BB Make on Demand

    • BBV-27162033

  • UORSY BB Make-on-demand

    • BBV-27162033

  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)	3.81	7.9	-43.11	3	2	1	37	290.814	5	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	3.81	7.19	-4.56	2	2	0	32	289.806	5	↓ MOL2 SDF SMILES Flexibase

  More about ZINC36979248
• 36979250
  

  Analogs

  43478390

  

  43478392

  

  15836743

  

  Popular Name: 4-[(1R)-1-[[(1S)-1-(4-chlorophenyl)propyl]amino]ethyl]phenol 4-[(1R)-1-[[(1S)-1-(4-chlorophen…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43688648

  • Enamine BB Make on Demand

    • BBV-27162033

  • UORSY BB Make-on-demand

    • BBV-27162033

  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)	3.81	7.94	-42.6	3	2	1	37	290.814	5	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	3.81	7.13	-3.93	2	2	0	32	289.806	5	↓ MOL2 SDF SMILES Flexibase

  More about ZINC36979250
• 37140212
  

  Analogs

  4989176

  

  Popular Name: 4-[[[(1S)-3-(4-hydroxyphenyl)-1-methyl-propyl]amino]methyl]benzonitrile 4-[[[(1S)-3-(4-hydroxyphenyl)-1-…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 43746695

  • Enamine BB Make on Demand

    • BBV-27220685

  • UORSY BB Make-on-demand

    • BBV-27220685

  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)	3.42	7.93	-57.48	3	3	1	61	281.379	6	↓ MOL2 SDF SMILES Flexibase

  More about ZINC37140212