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Quick Search ZINC ID or SMILES

Synonyms (0)
Vendors (0)
Annotations (3)
Representations (1)
Notes (1)
Targets (0)
Clustered (0)
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Rings (3)
Analogs (4)

ZINC41205426

41205426

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Substance Information

In ZINC since	Heavy atoms	Benign functionality
April 17^th, 2010	14	Yes

Popular Name: 1-(o-tolyl)piperidin-4-ol 1-(o-tolyl)piperidin-4-ol

Find On: PubMed — Wikipedia — Google

SMILES:

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

None

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)	1.47	4.84	-3.36	1	2	0	23	191.274	1	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
PUBCHEM_PATENT_ID	EP0944388A2; WO1997038665A2	IBM Patent Data

Activity (Go SEA)

Rings

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

Zinc Item 44123967

Zinc Item 44123967

Analogs

41205426

Popular Name: (2R)-4-(N-ethyl-2-methyl-anilino)butan-2-ol (2R)-4-(N-ethyl-2-methyl-anilino…

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)	2.45	6.27	-3.01	1	2	0	23	207.317	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC44123967

Zinc Item 44123972

Zinc Item 44123972

Analogs

41205426

Popular Name: (2S)-4-(N-ethyl-2-methyl-anilino)butan-2-ol (2S)-4-(N-ethyl-2-methyl-anilino…

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)	2.45	6.29	-2.98	1	2	0	23	207.317	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC44123972

Zinc Item 45619350

Zinc Item 45619350

Analogs

59508722
20072648
35649701

Popular Name: (2R)-6-(N-ethyl-2-methyl-anilino)hexan-2-ol (2R)-6-(N-ethyl-2-methyl-anilino…

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)	3.59	7.84	-3.16	1	2	0	23	235.371	7	↓ MOL2 SDF SMILES Flexibase

More about ZINC45619350

Zinc Item 45619353

Zinc Item 45619353

Analogs

59508722
20072648
35649701

Popular Name: (2S)-6-(N-ethyl-2-methyl-anilino)hexan-2-ol (2S)-6-(N-ethyl-2-methyl-anilino…

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)	3.59	7.84	-3.05	1	2	0	23	235.371	7	↓ MOL2 SDF SMILES Flexibase

More about ZINC45619353

Synonyms (0)
Vendors (0)
Annotations (3)
Representations (1)
Notes (1)
Targets (0)
Clustered (0)
Reactome (0)
Rings (3)
Analogs (4)