User Information

• Synonyms (0)
• Vendors (0)
• Annotations (4)
• Representations (2)
• Notes (0)
• Targets (0)
• Clustered (0)
• Reactome (0)
• Rings (0)
• Analogs (8)

ZINC40505328

• 40505328

Physical Representations

Activity (Go SEA)

• 34132094
  

  Analogs

  40504812

  

  40505328

  

  1577611

  

  Popular Name: (2R)-2-[2-[3-(2-methoxyphenoxy)propyl-methyl-amino]ethyl]-3-methyl-2-(3,4,5-trimethoxyphenyl)butanen (2R)-2-[2-[3-(2-methoxyphenoxy)p…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • IBM Patent Data

    • 136301501

  • PubChem

    • 13714725

  • SureChEMBL

    • SCHEMBL10711158

  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)	4.38	11.93	-59.06	1	7	1	74	471.618	14	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	4.38	9.62	-15.97	0	7	0	73	470.61	14	↓ MOL2 SDF SMILES Flexibase

  More about ZINC34132094
• 34132096
  

  Analogs

  40504812

  

  40505328

  

  1577611

  

  Popular Name: (2S)-2-[2-[3-(2-methoxyphenoxy)propyl-methyl-amino]ethyl]-3-methyl-2-(3,4,5-trimethoxyphenyl)butanen (2S)-2-[2-[3-(2-methoxyphenoxy)p…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • IBM Patent Data

    • 136301501

  • PubChem

    • 13714725

  • SureChEMBL

    • SCHEMBL10711158

  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)	4.38	11.92	-58.49	1	7	1	74	471.618	14	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	4.38	9.6	-15.52	0	7	0	73	470.61	14	↓ MOL2 SDF SMILES Flexibase

  More about ZINC34132096
• 34132127
  

  Analogs

  40430498

  

  40430501

  

  40505328

  

  3798093

  

  Popular Name: (2S)-2-isopropyl-5-[methyl-[3-(3-methylphenoxy)propyl]amino]-2-(3,4,5-trimethoxyphenyl)pentanenitril (2S)-2-isopropyl-5-[methyl-[3-(3…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • IBM Patent Data

    • 136325897

  • PubChem

    • 13714876

  • SureChEMBL

    • SCHEMBL10709336

  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)	5.46	13.41	-56.27	1	6	1	65	469.646	14	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	5.46	11.1	-14.06	0	6	0	64	468.638	14	↓ MOL2 SDF SMILES Flexibase

  More about ZINC34132127
• 34132129
  

  Analogs

  40430498

  

  40430501

  

  40505328

  

  3798093

  

  Popular Name: (2R)-2-isopropyl-5-[methyl-[3-(3-methylphenoxy)propyl]amino]-2-(3,4,5-trimethoxyphenyl)pentanenitril (2R)-2-isopropyl-5-[methyl-[3-(3…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • IBM Patent Data

    • 136325897

  • PubChem

    • 13714876

  • SureChEMBL

    • SCHEMBL10709336

  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)	5.46	13.51	-56.51	1	6	1	65	469.646	14	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	5.46	11.2	-14.54	0	6	0	64	468.638	14	↓ MOL2 SDF SMILES Flexibase

  More about ZINC34132129
• 34132131
  

  Analogs

  40430498

  

  40430501

  

  40505328

  

  3798093

  

  Popular Name: (2R)-2-isopropyl-5-[3-(3-methoxyphenoxy)propyl-methyl-amino]-2-(3,4,5-trimethoxyphenyl)pentanenitril (2R)-2-isopropyl-5-[3-(3-methoxy…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • IBM Patent Data

    • 136276631

  • PubChem

    • 13714886

  • SureChEMBL

    • SCHEMBL10709301

  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)	5.07	12.15	-58.67	1	7	1	74	485.645	15	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	5.07	9.83	-15.98	0	7	0	73	484.637	15	↓ MOL2 SDF SMILES Flexibase

  More about ZINC34132131
• 34132133
  

  Analogs

  40430498

  

  40430501

  

  40505328

  

  3798093

  

  Popular Name: (2S)-2-isopropyl-5-[3-(3-methoxyphenoxy)propyl-methyl-amino]-2-(3,4,5-trimethoxyphenyl)pentanenitril (2S)-2-isopropyl-5-[3-(3-methoxy…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • IBM Patent Data

    • 136276631

  • PubChem

    • 13714886

  • SureChEMBL

    • SCHEMBL10709301

  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)	5.07	12.16	-57.95	1	7	1	74	485.645	15	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	5.07	9.83	-15.86	0	7	0	73	484.637	15	↓ MOL2 SDF SMILES Flexibase

  More about ZINC34132133
• 34132141
  

  Analogs

  40430498

  

  40430501

  

  40505328

  

  3798093

  

  Popular Name: (2S)-5-[3-(3-methoxyphenoxy)propyl-methyl-amino]-2-propyl-2-(3,4,5-trimethoxyphenyl)pentanenitrile (2S)-5-[3-(3-methoxyphenoxy)prop…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • IBM Patent Data

    • 135793131

  • PubChem

    • 13714971

  • SureChEMBL

    • SCHEMBL10710335

  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)	5.39	12.68	-61.07	1	7	1	74	485.645	16	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	5.39	10.37	-15.9	0	7	0	73	484.637	16	↓ MOL2 SDF SMILES Flexibase

  More about ZINC34132141
• 34132142
  

  Analogs

  40430498

  

  40430501

  

  40505328

  

  3798093

  

  Popular Name: (2R)-5-[3-(3-methoxyphenoxy)propyl-methyl-amino]-2-propyl-2-(3,4,5-trimethoxyphenyl)pentanenitrile (2R)-5-[3-(3-methoxyphenoxy)prop…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • IBM Patent Data

    • 135793131

  • PubChem

    • 13714971

  • SureChEMBL

    • SCHEMBL10710335

  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)	5.39	12.69	-61.32	1	7	1	74	485.645	16	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	5.39	10.37	-16.29	0	7	0	73	484.637	16	↓ MOL2 SDF SMILES Flexibase

  More about ZINC34132142