User Information

• Synonyms (0)
• Vendors (0)
• Annotations (2)
• Representations (1)
• Notes (0)
• Targets (0)
• Clustered (0)
• Reactome (0)
• Rings (0)
• Analogs (9)

ZINC11616653

• 11616653

Physical Representations

Activity (Go SEA)

• 43073388
  

  Analogs

  43073392

  

  43018698

  

  43018700

  

  11616653

  

  Popular Name: O1-(dimethylBLAHyl) O1-(dimethylBLAHyl)

  Find On: PubMed — Wikipedia — Google

  Vendors

  • ChEMBL12

    • CHEMBL564963

  • PubChem

    • 56667473

  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)	-0.63	14.67	-46.61	0	6	1	65	416.538	11	↓ MOL2 SDF SMILES Flexibase

  More about ZINC43073388
• 43073392
  

  Analogs

  43073388

  

  43018698

  

  43018700

  

  Popular Name: O1-(dimethylBLAHyl) O1-(dimethylBLAHyl)

  Find On: PubMed — Wikipedia — Google

  Vendors

  • ChEMBL12

    • CHEMBL564963

  • PubChem

    • 56667473

  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)	-0.63	15.6	-43.6	0	6	1	65	416.538	11	↓ MOL2 SDF SMILES Flexibase

  More about ZINC43073392
• 525860
  

  Analogs

  594696

  

  1088597

  

  2034193

  

  2040947

  

  2040948

  

  Popular Name: Scopolamine Methyl Nitrate Scopolamine Methyl Nitrate

  Find On: PubMed — Wikipedia — Google

  Vendors

  • Labotest

    • LT03329073

  • Pharmeks

    • PHAR056874

  • TCI

    • S0230

  • Leadscope via PubChem

    • LS-157841

  • PubChem

    • 56841566

  And 10 More

  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)	-2.93	7.32	-42.47	1	5	1	59	318.393	5	↓ MOL2 SDF SMILES Flexibase

  More about ZINC00525860
• 3925059
  

  Analogs

  11616653

  

  21984568

  

  32297279

  

  2040948

  

  Popular Name: (dimethylBLAHyl) (dimethylBLAHyl)

  Find On: PubMed — Wikipedia — Google

  Vendors

  • PubChem

    • 58599861
    • 11479855
    • 11340039
    • 11251586
    • 11257392

  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)	-0.15	2.89	-39.69	0	4	1	38	376.476	3	↓ MOL2 SDF SMILES Flexibase

  More about ZINC03925059
• 581
  

  Analogs

  525860

  

  1088597

  

  2034193

  

  2040947

  

  2040948

  

  Popular Name: BA-253 BA-253

  Find On: PubMed — Wikipedia — Google

  Vendors

  • Collaborative Drug Discovery

    • 1351361
    • 48030

  • KEGG via PubChem

    • D01946

  • KEGG-D via PubChem

    • D01946

  • Prous via PubChem

    • 91484

  And 9 More

  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)	-2.56	0.12	-33.81	1	5	1	59	332.42	6	↓ MOL2 SDF SMILES Flexibase

  More about ZINC00000581
• 1088597
  

  Analogs

  3925059

  

  11616653

  

  11616654

  

  13118370

  

  13118910

  

  Popular Name: (2R)-3-hydroxy-2-phenyl-propionic-acid-(methylBLAHyl)-ester (2R)-3-hydroxy-2-phenyl-propioni…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • NCI Plated 2007

    • 61806

  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)	1.05	-2.02	-47.47	2	5	1	63	304.366	5	↓ MOL2 SDF SMILES Flexibase

  More about ZINC01088597
• 2034193
  

  Analogs

  3925059

  

  11616653

  

  11616654

  

  13118370

  

  13118910

  

  Popular Name: (2R)-3-hydroxy-2-phenyl-propionic-acid-(dimethylBLAHyl)-ester (2R)-3-hydroxy-2-phenyl-propioni…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • Labotest

    • LT03329073

  • NCI Plated 2007

    • 61809
    • 120606

  • Pharmeks

    • PHAR056874

  • ChEMBL12

    • CHEMBL1489911

  And 11 More

  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)	-2.93	7.71	-41.96	1	5	1	59	318.393	5	↓ MOL2 SDF SMILES Flexibase

  More about ZINC02034193
• 2040947
  

  Analogs

  3925059

  

  11616653

  

  11616654

  

  13118370

  

  13118910

  

  Popular Name: (2R)-3-hydroxy-2-phenyl-propionic-acid-[butyl(methyl)BLAHyl]-ester (2R)-3-hydroxy-2-phenyl-propioni…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • Labotest

    • LT00134692

  • ChEMBL12

    • CHEMBL1589683

  • ChEMBL19

    • CHEMBL1589683

  • FDA-approved drugs (via DSSTOX)

    • 179

  • PubChem

    • 11679027

  And 2 More

  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)	-1.49	9.64	-41.23	1	5	1	59	360.474	8	↓ MOL2 SDF SMILES Flexibase

  More about ZINC02040947
• 2040948
  

  Analogs

  3925059

  

  11616653

  

  11616654

  

  13118370

  

  13118910

  

  Popular Name: 149-64-4; Buscopan (TN); Butylscopolamine bromide; D01451; Scopolamine butylbromide (JP16) 149-64-4; Buscopan (TN); Butylsc…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • Labotest

    • LT00134692

  • ChEMBL12

    • CHEMBL1187561
    • CHEMBL509141

  • FDA-approved drugs (via DSSTOX)

    • 179

  • KEGG via PubChem

    • D01451

  And 11 More

  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)	-1.49	9.24	-43.56	1	5	1	59	360.474	8	↓ MOL2 SDF SMILES Flexibase

  More about ZINC02040948