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Quick Search ZINC ID or SMILES

Synonyms (0)
Vendors (2)
Annotations (1)
Representations (4)
Notes (0)
Targets (0)
Clustered (0)
Reactome (0)
Rings (0)
Analogs (5)

ZINC43259636

43259636

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since	Heavy atoms	Benign functionality
May 10^th, 2010	16	Yes

Popular Name: (1S,2R)-1-(5-bromo-2-thienyl)-N1-ethyl-N1-propyl-propane-1,2-diamine (1S,2R)-1-(5-bromo-2-thienyl)-N1…

Find On: PubMed — Wikipedia — Google

SMILES:

Download: MOL2 SDF SMILES Flexibase

Annotations

PubChem
- 61628219

Vendors

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.22	4.17	-43.22	3	2	1	31	306.293	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	6.25	-33.31	3	2	1	30	306.293	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	5.22	-1.55	2	2	0	29	305.285	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	6.63	-113.7	4	2	2	32	307.301	6	↓ MOL2 SDF SMILES Flexibase

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )

Zinc Item 19393089

Zinc Item 19393089

Analogs

38001569
38001570
38001741
38001742
38001759

Popular Name: (1S)-1-(5-bromo-2-thienyl)-N,N-dipropyl-ethane-1,2-diamine (1S)-1-(5-bromo-2-thienyl)-N,N-d…

Find On: PubMed — Wikipedia — Google

Vendors

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.32	5.08	-51.09	3	2	1	31	306.293	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	7.17	-127.49	4	2	2	32	307.301	7	↓ MOL2 SDF SMILES Flexibase

More about ZINC19393089

Zinc Item 43258735

Zinc Item 43258735

Analogs

43258738
43258771
43258774
43258776
43258778

Popular Name: (1R,2S)-1-(5-bromo-2-thienyl)-1-(1-piperidyl)propan-2-amine (1R,2S)-1-(5-bromo-2-thienyl)-1-…

Find On: PubMed — Wikipedia — Google

Vendors

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.87	4.94	-44.57	3	2	1	31	304.277	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	6.34	-32.79	3	2	1	30	304.277	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	4.57	-1.05	2	2	0	29	303.269	3	↓ MOL2 SDF SMILES Flexibase

More about ZINC43258735

Zinc Item 43258738

Zinc Item 43258738

Analogs

43258771
43258774
43258776
43258778
43258781

Popular Name: (1R,2R)-1-(5-bromo-2-thienyl)-1-(1-piperidyl)propan-2-amine (1R,2R)-1-(5-bromo-2-thienyl)-1-…

Find On: PubMed — Wikipedia — Google

Vendors

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.87	5	-38.14	3	2	1	31	304.277	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	6.63	-33.31	3	2	1	30	304.277	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	4.59	-1.12	2	2	0	29	303.269	3	↓ MOL2 SDF SMILES Flexibase

More about ZINC43258738

Zinc Item 43258729

Zinc Item 43258729

Analogs

43258732
43258735
43258738
43258771
43258774

Popular Name: (1S,2S)-1-(5-bromo-2-thienyl)-1-(1-piperidyl)propan-2-amine (1S,2S)-1-(5-bromo-2-thienyl)-1-…

Find On: PubMed — Wikipedia — Google

Vendors

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.87	4.37	-43	3	2	1	31	304.277	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	6.6	-33.1	3	2	1	30	304.277	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	4.08	-1.97	2	2	0	29	303.269	3	↓ MOL2 SDF SMILES Flexibase

More about ZINC43258729

Zinc Item 43258732

Zinc Item 43258732

Analogs

43258735
43258738
43258771
43258774
43258776

Popular Name: (1S,2R)-1-(5-bromo-2-thienyl)-1-(1-piperidyl)propan-2-amine (1S,2R)-1-(5-bromo-2-thienyl)-1-…

Find On: PubMed — Wikipedia — Google

Vendors

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.87	4.3	-45.24	3	2	1	31	304.277	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	6.38	-32.77	3	2	1	30	304.277	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	4.61	-1.47	2	2	0	29	303.269	3	↓ MOL2 SDF SMILES Flexibase

More about ZINC43258732

Synonyms (0)
Vendors (2)
Annotations (1)
Representations (4)
Notes (0)
Targets (0)
Clustered (0)
Reactome (0)
Rings (0)
Analogs (5)