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Quick Search ZINC ID or SMILES

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

ZINC39898981

39898981

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since	Heavy atoms	Benign functionality
March 14^th, 2010	35	Yes

Popular Name: (4R,6aS)-3-(5-chloro-2-hydroxy-phenyl)-5-[(2-chlorophenyl)methyl]-4-(3-ethoxy-4-hydroxy-phenyl)-4,6a (4R,6aS)-3-(5-chloro-2-hydroxy-p…

Find On: PubMed — Wikipedia — Google

SMILES:

Download: MOL2 SDF SMILES Flexibase

Annotations

None

Vendors

Innovapharm Make-on-Demand
- VT-00214584

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)	5.14	7.98	-13.29	3	7	0	99	510.377	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.14	8.03	-14.56	3	7	0	99	510.377	6	↓ MOL2 SDF SMILES Flexibase

Activity (Go SEA)

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

Zinc Item 8845398

Zinc Item 8845398

Analogs

39898639
39898640
39898973
39898974
39898978

Popular Name: 8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-[(2-chlorophenyl)methyl]-2-(4-hydroxy-3-methoxy-phenyl)-3,6 8-(5-chloro-2-hydroxy-4-methyl-p…

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK581699
eMolecules
- 30352219
- 4684894
IBScreen
- STOCK5S-49924
Innovapharm
- STT-00197756

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)	5.14	8.16	-14.08	3	7	0	99	510.377	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.12	8.38	-50.98	1	7	-1	98	509.369	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.12	8	-51.44	1	7	-1	98	509.369	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC08845398

Zinc Item 8845397

Zinc Item 8845397

Analogs

8845398
39898639
39898640
39898973
39898974

Popular Name: 8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-[(2-chlorophenyl)methyl]-2-(4-hydroxy-3-methoxy-phenyl)-3,6 8-(5-chloro-2-hydroxy-4-methyl-p…

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK581699
eMolecules
- 30352219
- 4684894
IBScreen
- STOCK5S-49924
Innovapharm
- STT-00197756

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)	5.14	7.94	-11.04	3	7	0	99	510.377	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.12	7.96	-56.76	1	7	-1	98	509.369	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.12	7.46	-48.2	1	7	-1	98	509.369	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC08845397

Zinc Item 4643558

Zinc Item 4643558

Analogs

8845177
8845178
9243649
9243650
39898631

Popular Name: 7-benzyl-2-(5-chloro-2-hydroxy-4-methyl-phenyl)-8-(3-ethoxy-4-hydroxy-phenyl)-3,4,7-triazabicyclo[3. 7-benzyl-2-(5-chloro-2-hydroxy-4…

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK574678
eMolecules
- 30347683
- 4667495
IBScreen
- STOCK5S-28088
Innovapharm
- STT-00150360

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)	4.89	8.66	-13	3	7	0	99	489.959	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.87	9.23	-43.52	1	7	-1	98	488.951	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.87	8.92	-54.04	1	7	-1	98	488.951	6	↓ MOL2 SDF SMILES Flexibase

More about ZINC04643558

Zinc Item 8845177

Zinc Item 8845177

Analogs

8845178
9243649
9243650
39898635
39898636

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

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK577165
eMolecules
- 30349267
- 4684725
IBScreen
- STOCK5S-49679
Innovapharm
- STT-00151700

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)	4.94	7.32	-14.14	3	8	0	108	519.985	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.92	8.21	-53.32	1	8	-1	107	518.977	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.92	8.31	-50.53	1	8	-1	107	518.977	7	↓ MOL2 SDF SMILES Flexibase

More about ZINC08845177

Zinc Item 9243649

Zinc Item 9243649

Analogs

9243650
39898634
39898635
39898636
39898646

Popular Name: 2-(5-chloro-2-hydroxy-4-methyl-phenyl)-8-(3-ethoxy-4-hydroxy-phenyl)-7-(p-tolylmethyl)-3,4,7-triazab 2-(5-chloro-2-hydroxy-4-methyl-p…

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK584094
eMolecules
- 4677993
- 30353823
IBScreen
- STOCK5S-41383
Innovapharm
- STT-00150376

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)	5.34	8.76	-14.21	3	7	0	99	503.986	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.34	8.66	-12.8	3	7	0	99	503.986	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.31	9.59	-51.27	1	7	-1	98	502.978	6	↓ MOL2 SDF SMILES Flexibase

More about ZINC09243649

Zinc Item 9243650

Zinc Item 9243650

Analogs

39898631
39898632
39898634
39898635
39898636

Popular Name: 2-(5-chloro-2-hydroxy-4-methyl-phenyl)-8-(3-ethoxy-4-hydroxy-phenyl)-7-(p-tolylmethyl)-3,4,7-triazab 2-(5-chloro-2-hydroxy-4-methyl-p…

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK584094
eMolecules
- 4677993
- 30353823
IBScreen
- STOCK5S-41383
Innovapharm
- STT-00150376

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)	5.34	9.71	-14.04	3	7	0	99	503.986	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.34	9.33	-12.98	3	7	0	99	503.986	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.31	9.91	-43.7	1	7	-1	98	502.978	6	↓ MOL2 SDF SMILES Flexibase

More about ZINC09243650

Zinc Item 8845178

Zinc Item 8845178

Analogs

9243649
9243650
39898631
39898632
39898634

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

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK577165
eMolecules
- 30349267
- 4684725
IBScreen
- STOCK5S-49679
Innovapharm
- STT-00151700

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)	4.94	7.96	-13.92	3	8	0	108	519.985	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.92	8.53	-44.3	1	8	-1	107	518.977	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.92	8.22	-54.99	1	8	-1	107	518.977	7	↓ MOL2 SDF SMILES Flexibase

More about ZINC08845178

Zinc Item 4643557

Zinc Item 4643557

Analogs

8845177
8845178
9243649
9243650
39898635

Popular Name: 7-benzyl-2-(5-chloro-2-hydroxy-4-methyl-phenyl)-8-(3-ethoxy-4-hydroxy-phenyl)-3,4,7-triazabicyclo[3. 7-benzyl-2-(5-chloro-2-hydroxy-4…

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK574678
eMolecules
- 30347683
- 4667495
IBScreen
- STOCK5S-28088
Innovapharm
- STT-00150360

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)	4.89	8.02	-13	3	7	0	99	489.959	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.87	8.91	-51.19	1	7	-1	98	488.951	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.87	9.01	-49.07	1	7	-1	98	488.951	6	↓ MOL2 SDF SMILES Flexibase

More about ZINC04643557

Zinc Item 9293098

Zinc Item 9293098

Analogs

39897935
39897936
39897949
39897950
39897967

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

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK599033
eMolecules
- 30363271
- 4666993
IBScreen
- STOCK5S-27399
Innovapharm
- STT-00150369

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)	2.86	2.32	-15.66	4	8	0	119	443.887	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	2.91	-46.8	2	8	-1	118	442.879	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	2.62	-58.11	2	8	-1	118	442.879	6	↓ MOL2 SDF SMILES Flexibase

More about ZINC09293098

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