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Quick Search ZINC ID or SMILES

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

ZINC39914893

39914893

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since	Heavy atoms	Benign functionality
March 16^th, 2010	35	Yes

Popular Name: (4R,6aR)-3-(5-chloro-2-hydroxy-4-methyl-phenyl)-5-[(4-methoxyphenyl)methyl]-4-(4-methylsulfanylpheny (4R,6aR)-3-(5-chloro-2-hydroxy-4…

Find On: PubMed — Wikipedia — Google

SMILES:

Download: MOL2 SDF SMILES Flexibase

Annotations

None

Vendors

Innovapharm Make-on-Demand
- VT-00226045

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)	5.66	11.18	-13.19	2	6	0	78	506.027	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.66	11.95	-49.42	1	6	-1	81	505.019	6	↓ MOL2 SDF SMILES Flexibase

Activity (Go SEA)

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

Zinc Item 9243699

Zinc Item 9243699

Analogs

9243700
39898019
39898020
39898119
39898120

Popular Name: 8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-(2-hydroxyethyl)-2-(4-methylsulfanylphenyl)-3,6,7-triazabic 8-(5-chloro-2-hydroxy-4-methyl-p…

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)	3.58	5.65	-14.95	3	6	0	89	429.929	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.58	5.58	-11.07	3	6	0	89	429.929	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	5.37	-55.09	1	6	-1	88	428.921	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC09243699

Zinc Item 9243700

Zinc Item 9243700

Analogs

39898019
39898020
39898119
39898120
39898217

Popular Name: 8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-(2-hydroxyethyl)-2-(4-methylsulfanylphenyl)-3,6,7-triazabic 8-(5-chloro-2-hydroxy-4-methyl-p…

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)	3.58	5.59	-13.08	3	6	0	89	429.929	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.58	5.55	-10.19	3	6	0	89	429.929	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	5.94	-43.85	1	6	-1	88	428.921	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC09243700

Zinc Item 8845265

Zinc Item 8845265

Analogs

39898651
39898652
39898671
39898823
39898824

Popular Name: 8-(5-chloro-2-hydroxy-4-methyl-phenyl)-2-(3-hydroxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazab 8-(5-chloro-2-hydroxy-4-methyl-p…

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK576564
eMolecules
- 30348915
- 4674642
IBScreen
- STOCK5S-37138
Innovapharm
- STT-00152074

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)	4.73	6.43	-14.79	3	7	0	99	475.932	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.73	6.48	-12.28	3	7	0	99	475.932	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.70	7.31	-51.01	1	7	-1	98	474.924	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC08845265

Zinc Item 8845264

Zinc Item 8845264

Analogs

8845265
39897975
39897976
39898651
39898652

Popular Name: 8-(5-chloro-2-hydroxy-4-methyl-phenyl)-2-(3-hydroxyphenyl)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazab 8-(5-chloro-2-hydroxy-4-methyl-p…

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK576564
eMolecules
- 30348915
- 4674642
IBScreen
- STOCK5S-37138
Innovapharm
- STT-00152074

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)	4.73	7.36	-17.75	3	7	0	99	475.932	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.73	7.29	-13.18	3	7	0	99	475.932	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.70	7.15	-54.46	1	7	-1	98	474.924	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC08845264

Zinc Item 8845393

Zinc Item 8845393

Analogs

8845394
39899129
39899130
39899173
39899174

Popular Name: 8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methylsulfanylphenyl)-3,6,7 8-(5-chloro-2-hydroxy-4-methyl-p…

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK574019
eMolecules
- 30347271
- 4667005
IBScreen
- STOCK5S-27415
Innovapharm
- STT-00197753

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)	6.07	11.95	-13.22	2	6	0	78	520.054	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.05	11.78	-52.59	0	6	-1	77	519.046	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.05	11.74	-48.66	0	6	-1	77	519.046	7	↓ MOL2 SDF SMILES Flexibase

More about ZINC08845393

Zinc Item 8845394

Zinc Item 8845394

Analogs

39899129
39899130
39899173
39899174
39914892

Popular Name: 8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methylsulfanylphenyl)-3,6,7 8-(5-chloro-2-hydroxy-4-methyl-p…

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK574019
eMolecules
- 30347271
- 4667005
IBScreen
- STOCK5S-27415
Innovapharm
- STT-00197753

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)	6.07	11.57	-12.67	2	6	0	78	520.054	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.05	12.35	-41.82	0	6	-1	77	519.046	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.05	11.87	-53.17	0	6	-1	77	519.046	7	↓ MOL2 SDF SMILES Flexibase

More about ZINC08845394

Zinc Item 9124404

Zinc Item 9124404

Analogs

39898019
39898020
39898119
39898120
39898217

Popular Name: 8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-(3-hydroxypropyl)-2-(4-methylsulfanylphenyl)-3,6,7-triazabi 8-(5-chloro-2-hydroxy-4-methyl-p…

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK571062
eMolecules
- 30345367
- 4687688
IBScreen
- STOCK5S-53432
Innovapharm
- STT-00149236

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)	3.85	6.56	-16.8	3	6	0	89	443.956	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.85	5.91	-14.16	3	6	0	89	443.956	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	6.68	-42.46	1	6	-1	88	442.948	6	↓ MOL2 SDF SMILES Flexibase

More about ZINC09124404

Zinc Item 9124403

Zinc Item 9124403

Analogs

9124404
39898019
39898020
39898119
39898120

Popular Name: 8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-(3-hydroxypropyl)-2-(4-methylsulfanylphenyl)-3,6,7-triazabi 8-(5-chloro-2-hydroxy-4-methyl-p…

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK571062
eMolecules
- 30345367
- 4687688
IBScreen
- STOCK5S-53432
Innovapharm
- STT-00149236

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)	3.85	6.33	-17.64	3	6	0	89	443.956	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.85	6.29	-12.82	3	6	0	89	443.956	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	6.12	-55.48	1	6	-1	88	442.948	6	↓ MOL2 SDF SMILES Flexibase

More about ZINC09124403

Zinc Item 5342464

Zinc Item 5342464

Analogs

39897937
39897938
39897957
39897958
39897960

Popular Name: 8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3,6,7-triazabicyclo[3. 8-(5-chloro-2-hydroxy-4-methyl-p…

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)	3.20	3.86	-13.5	3	7	0	99	413.861	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.20	3.82	-10.69	3	7	0	99	413.861	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	4.22	-44.49	1	7	-1	98	412.853	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC05342464

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