ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

19992813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5,6-trimethyl-3-[2-(3-methylphenoxy)ethyl]thieno[3,2-e]pyrimidin-4-one 2,5,6-trimethyl-3-[2-(3-methylph…

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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)	3.60	10.37	-18.55	0	4	0	44	328.437	4	↓ MOL2 SDF SMILES Flexibase

19992838

Analogs

34571914

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5,6-trimethyl-3-[2-(4-methylphenoxy)ethyl]thieno[3,2-e]pyrimidin-4-one 2,5,6-trimethyl-3-[2-(4-methylph…

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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)	3.63	10.37	-18.34	0	4	0	44	328.437	4	↓ MOL2 SDF SMILES Flexibase

19992896

Analogs

25484240

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-chlorophenoxy)ethyl]-2,5,6-trimethyl-thieno[3,2-e]pyrimidin-4-one 3-[2-(4-chlorophenoxy)ethyl]-2,5…

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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)	3.86	10.21	-17.56	0	4	0	44	348.855	4	↓ MOL2 SDF SMILES Flexibase

19992952

Analogs

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Popular Name: 3-[2-(4-tert-butylphenoxy)ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxamide 3-[2-(4-tert-butylphenoxy)ethyl]…

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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)	3.64	7.66	-17.2	2	6	0	87	385.489	6	↓ MOL2 SDF SMILES Flexibase

13009666

Analogs

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Popular Name: methyl methyl

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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)	4.31	10.58	-21.36	0	6	0	70	427.309	6	↓ MOL2 SDF SMILES Flexibase

13417645

Analogs

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Popular Name: 3-[2-(2-fluorophenoxy)ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-(2-fluorophenoxy)ethyl]-5-m…

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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)	2.80	8.16	-58.14	0	6	-1	84	347.347	5	↓ MOL2 SDF SMILES Flexibase

13417646

Analogs

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Popular Name: 3-[2-(4-bromophenoxy)ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-(4-bromophenoxy)ethyl]-5-me…

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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)	3.49	8.71	-57.81	0	6	-1	84	408.253	5	↓ MOL2 SDF SMILES Flexibase

13417703

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(2-chlorophenoxy)ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-(2-chlorophenoxy)ethyl]-5-m…

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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)	3.31	8.65	-56.98	0	6	-1	84	363.802	5	↓ MOL2 SDF SMILES Flexibase

13417705

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-chlorophenoxy)ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-(4-chlorophenoxy)ethyl]-5-m…

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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)	3.36	8.6	-57.78	0	6	-1	84	363.802	5	↓ MOL2 SDF SMILES Flexibase

13417707

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-3-[2-(4-methylphenoxy)ethyl]-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 5-methyl-3-[2-(4-methylphenoxy)e…

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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)	3.13	8.76	-57.64	0	6	-1	84	343.384	5	↓ MOL2 SDF SMILES Flexibase

13417709

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-3-[2-(3-methylphenoxy)ethyl]-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 5-methyl-3-[2-(3-methylphenoxy)e…

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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)	3.11	8.75	-57.64	0	6	-1	84	343.384	5	↓ MOL2 SDF SMILES Flexibase

13417711

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-3-[2-(2-methylphenoxy)ethyl]-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 5-methyl-3-[2-(2-methylphenoxy)e…

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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)	3.08	8.84	-57.64	0	6	-1	84	343.384	5	↓ MOL2 SDF SMILES Flexibase

13417713

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-fluorophenoxy)ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-(4-fluorophenoxy)ethyl]-5-m…

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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)	2.85	8.15	-58.45	0	6	-1	84	347.347	5	↓ MOL2 SDF SMILES Flexibase

13417715

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(3-bromophenoxy)ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-(3-bromophenoxy)ethyl]-5-me…

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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)	3.47	8.71	-57.66	0	6	-1	84	408.253	5	↓ MOL2 SDF SMILES Flexibase

13417717

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(2,4-dichlorophenoxy)ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-(2,4-dichlorophenoxy)ethyl]…

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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)	3.97	9.16	-56.87	0	6	-1	84	398.247	5	↓ MOL2 SDF SMILES Flexibase

13417718

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-methoxyphenoxy)ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-(4-methoxyphenoxy)ethyl]-5-…

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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)	2.74	7.37	-58.92	0	7	-1	93	359.383	6	↓ MOL2 SDF SMILES Flexibase

13417720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(2,5-dimethylphenoxy)ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-(2,5-dimethylphenoxy)ethyl]…

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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)	3.51	9.51	-57.79	0	6	-1	84	357.411	5	↓ MOL2 SDF SMILES Flexibase

13417729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-4-oxo-3-(2-phenoxyethyl)thieno[5,4-d]pyrimidine-6-carboxylic 5-methyl-4-oxo-3-(2-phenoxyethyl…

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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)	2.68	8.09	-57.54	0	6	-1	84	329.357	5	↓ MOL2 SDF SMILES Flexibase

13418109

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(2,6-dimethylphenoxy)ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-(2,6-dimethylphenoxy)ethyl]…

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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)	3.48	9.62	-57.73	0	6	-1	84	357.411	5	↓ MOL2 SDF SMILES Flexibase

13418110

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(2,6-dichlorophenoxy)ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-(2,6-dichlorophenoxy)ethyl]…

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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)	3.94	9.34	-58.46	0	6	-1	84	398.247	5	↓ MOL2 SDF SMILES Flexibase

13418112

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(2-acetylphenoxy)ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-(2-acetylphenoxy)ethyl]-5-m…

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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)	2.53	9.72	-58.31	0	7	-1	101	371.394	6	↓ MOL2 SDF SMILES Flexibase

13418132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-4-oxo-3-[2-(4-propoxyphenoxy)ethyl]thieno[5,4-d]pyrimidine-6-carboxylic 5-methyl-4-oxo-3-[2-(4-propoxyph…

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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)	3.62	9.1	-58.53	0	7	-1	93	387.437	8	↓ MOL2 SDF SMILES Flexibase

13418162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-tert-butylphenoxy)ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-(4-tert-butylphenoxy)ethyl]…

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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)	4.39	10.41	-57.35	0	6	-1	84	385.465	6	↓ MOL2 SDF SMILES Flexibase

13418289

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(3,5-dimethylphenoxy)ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-(3,5-dimethylphenoxy)ethyl]…

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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)	3.51	9.41	-57.79	0	6	-1	84	357.411	5	↓ MOL2 SDF SMILES Flexibase

13418322

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(2,5-dichlorophenoxy)ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-(2,5-dichlorophenoxy)ethyl]…

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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)	3.97	9.17	-56.78	0	6	-1	84	398.247	5	↓ MOL2 SDF SMILES Flexibase

13418332

Analogs

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Popular Name: 3-[2-(2-bromo-4-chloro-phenoxy)ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-(2-bromo-4-chloro-phenoxy)e…

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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)	4.10	9.27	-56.64	0	6	-1	84	442.698	5	↓ MOL2 SDF SMILES Flexibase

13418528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-[4-(dimethylsulfamoyl)pheno…

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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)	2.00	6.09	-65.25	0	9	-1	122	436.491	7	↓ MOL2 SDF SMILES Flexibase

13418552

Analogs

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Popular Name: 3-[2-(4-ethoxyphenoxy)ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-(4-ethoxyphenoxy)ethyl]-5-m…

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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)	3.11	8.3	-58.75	0	7	-1	93	373.41	7	↓ MOL2 SDF SMILES Flexibase

1787569

Analogs

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Popular Name: 6-ethyl-3-(2-phenoxyethyl)thieno[2,3-d]pyrimidin-4-one 6-ethyl-3-(2-phenoxyethyl)thieno…

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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)	3.29	0.63	-18.62	0	4	0	44	300.383	5	↓ MOL2 SDF SMILES Flexibase

37114542

Analogs

7495133
7495135
7495091

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(3-aminophenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one 3-[2-(3-aminophenoxy)ethyl]thien…

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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)	1.55	5.64	-13.03	2	5	0	70	287.344	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28173
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 28173 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
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