ZINC 12

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ZINC Item

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62993089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-cyclohexyl-2-[[4-(diethylamino)phenyl]methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxaz (2Z)-8-cyclohexyl-2-[[4-(diethyl…

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.98	12.11	-48.1	1	5	47	447.599	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.98	12.01	-8.17	0	5	46	446.591	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.98	14.9	-101.96	2	5	48	448.607	5	↓ MOL2 SDF SMILES Flexibase

62993129

Analogs

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Popular Name: (2E)-8-cyclohexyl-2-[[4-(diethylamino)phenyl]methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2E)-8-cyclohexyl-2-[[4-(diethyl…

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.61	11.12	-41.55	1	5	47	433.572	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.61	11.01	-8.06	0	5	46	432.564	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.61	14.09	-88.84	2	5	48	434.58	5	↓ MOL2 SDF SMILES Flexibase

41644289

Analogs

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Popular Name: (2Z)-8-cyclohexyl-4-methyl-2-(p-tolylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-cyclohexyl-4-methyl-2-(p-…

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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)	5.58	10.39	-7.25	0	4	0	43	389.495	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.58	13.17	-43.86	1	4	1	44	390.503	2	↓ MOL2 SDF SMILES Flexibase

41644405

Analogs

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Popular Name: (2Z)-8-cyclohexyl-2-[(4-fluorophenyl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-cyclohexyl-2-[(4-fluoroph…

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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)	5.29	9.8	-7.25	0	4	0	43	393.458	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.29	12.56	-44.98	1	4	1	44	394.466	2	↓ MOL2 SDF SMILES Flexibase

41644523

Analogs

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Popular Name: (2Z)-2-[(4-chlorophenyl)methylene]-8-cyclohexyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-[(4-chlorophenyl)methylen…

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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)	5.81	10.23	-6.74	0	4	0	43	409.913	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.81	13.01	-44.43	1	4	1	44	410.921	2	↓ MOL2 SDF SMILES Flexibase

41644632

Analogs

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Popular Name: (2Z)-8-cyclohexyl-2-[(2,4-dichlorophenyl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3 (2Z)-8-cyclohexyl-2-[(2,4-dichlo…

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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)	6.41	10.46	-5.39	0	4	0	43	444.358	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.41	13.44	-46.71	1	4	1	44	445.366	2	↓ MOL2 SDF SMILES Flexibase

41644749

Analogs

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Popular Name: (2Z)-2-[(2-chlorophenyl)methylene]-8-cyclohexyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-[(2-chlorophenyl)methylen…

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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)	5.76	9.94	-7.05	0	4	0	43	409.913	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.76	12.91	-47.07	1	4	1	44	410.921	2	↓ MOL2 SDF SMILES Flexibase

41644865

Analogs

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Popular Name: (2Z)-8-cyclohexyl-2-[(2-fluorophenyl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-cyclohexyl-2-[(2-fluoroph…

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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)	5.25	9.56	-7.54	0	4	0	43	393.458	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.25	12.54	-47.91	1	4	1	44	394.466	2	↓ MOL2 SDF SMILES Flexibase

41644981

Analogs

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Popular Name: (2Z)-8-cyclohexyl-2-[(2-methoxyphenyl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-on (2Z)-8-cyclohexyl-2-[(2-methoxyp…

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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)	5.14	8.87	-8.51	0	5	0	52	405.494	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.14	11.85	-46.28	1	5	1	53	406.502	3	↓ MOL2 SDF SMILES Flexibase

41645322

Analogs

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Popular Name: (2Z)-8-cyclohexyl-2-[(3,4-dimethoxyphenyl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin- (2Z)-8-cyclohexyl-2-[(3,4-dimeth…

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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)	4.78	8.75	-9.96	0	6	0	61	435.52	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.78	11.73	-48.97	1	6	1	62	436.528	4	↓ MOL2 SDF SMILES Flexibase

41645414

Analogs

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Popular Name: (2Z)-8-cyclohexyl-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxaz (2Z)-8-cyclohexyl-4-methyl-2-[(3…

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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)	4.76	8.66	-10.98	0	7	0	70	465.546	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	11.6	-51.23	1	7	1	72	466.554	5	↓ MOL2 SDF SMILES Flexibase

41645527

Analogs

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Popular Name: (2Z)-2-[(2-chloro-6-fluoro-phenyl)methylene]-8-cyclohexyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzox (2Z)-2-[(2-chloro-6-fluoro-pheny…

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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)	5.88	10.01	-8.44	0	4	0	43	427.903	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.88	12.99	-42.92	1	4	1	44	428.911	2	↓ MOL2 SDF SMILES Flexibase

41645641

Analogs

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Popular Name: (2Z)-8-cyclohexyl-2-[(2,4-dimethoxyphenyl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin- (2Z)-8-cyclohexyl-2-[(2,4-dimeth…

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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)	5.17	8.16	-9	0	6	0	61	435.52	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.17	11.15	-48.16	1	6	1	62	436.528	4	↓ MOL2 SDF SMILES Flexibase

41645755

Analogs

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Popular Name: (2Z)-8-cyclohexyl-2-[(2,5-dimethoxyphenyl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin- (2Z)-8-cyclohexyl-2-[(2,5-dimeth…

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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)	5.17	8.16	-9.63	0	6	0	61	435.52	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.17	11.14	-43.19	1	6	1	62	436.528	4	↓ MOL2 SDF SMILES Flexibase

41645870

Analogs

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Popular Name: (2Z)-8-cyclohexyl-2-[(4-isopropylphenyl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3- (2Z)-8-cyclohexyl-2-[(4-isopropy…

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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)	6.64	11.63	-6.9	0	4	0	43	417.549	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.64	14.41	-43.95	1	4	1	44	418.557	3	↓ MOL2 SDF SMILES Flexibase

41645982

Analogs

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Popular Name: (2Z)-8-cyclohexyl-4-methyl-2-[(3-nitrophenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-cyclohexyl-4-methyl-2-[(3…

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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)	5.06	10.23	-9.58	0	7	0	89	420.465	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.06	13.21	-54.11	1	7	1	90	421.473	3	↓ MOL2 SDF SMILES Flexibase

41646095

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)	5.30	10.36	-10.01	0	6	0	69	433.504	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.30	13.13	-45.86	1	6	1	70	434.512	4	↓ MOL2 SDF SMILES Flexibase

41646200

Analogs

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Popular Name: (2Z)-8-cyclohexyl-2-[(2,6-dichlorophenyl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3 (2Z)-8-cyclohexyl-2-[(2,6-dichlo…

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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)	6.39	10.39	-7.42	0	4	0	43	444.358	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.39	13.37	-42.16	1	4	1	44	445.366	2	↓ MOL2 SDF SMILES Flexibase

41646319

Analogs

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Popular Name: (2Z)-8-cyclohexyl-2-[(4-ethoxyphenyl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-cyclohexyl-2-[(4-ethoxyph…

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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)	5.56	9.95	-8.17	0	5	0	52	419.521	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.56	12.73	-46.29	1	5	1	53	420.529	4	↓ MOL2 SDF SMILES Flexibase

41646438

Analogs

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Popular Name: (2Z)-8-cyclohexyl-2-[(2-ethoxyphenyl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-cyclohexyl-2-[(2-ethoxyph…

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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)	5.51	9.82	-8.27	0	5	0	52	419.521	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.51	12.8	-46.19	1	5	1	53	420.529	4	↓ MOL2 SDF SMILES Flexibase

41646674

Analogs

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Popular Name: (2Z)-8-cyclohexyl-2-[(4-methoxyphenyl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-on (2Z)-8-cyclohexyl-2-[(4-methoxyp…

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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)	5.19	9.03	-8.25	0	5	0	52	405.494	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.19	11.81	-46.31	1	5	1	53	406.502	3	↓ MOL2 SDF SMILES Flexibase

41646781

Analogs

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Popular Name: (2Z)-8-cyclohexyl-2-[(3-methoxyphenyl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-on (2Z)-8-cyclohexyl-2-[(3-methoxyp…

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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)	5.16	8.81	-8.83	0	5	0	52	405.494	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.16	11.79	-41.41	1	5	1	53	406.502	3	↓ MOL2 SDF SMILES Flexibase

41646898

Analogs

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Popular Name: (2Z)-2-benzylidene-8-cyclohexyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-benzylidene-8-cyclohexyl-…

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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)	5.13	9.51	-7.04	0	4	0	43	375.468	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.13	12.49	-43.98	1	4	1	44	376.476	2	↓ MOL2 SDF SMILES Flexibase

41647001

Analogs

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Popular Name: (2Z)-8-cyclohexyl-4-methyl-2-[(2,4,5-trimethoxyphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxaz (2Z)-8-cyclohexyl-4-methyl-2-[(2…

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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)	4.76	8.05	-10.92	0	7	0	70	465.546	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	11.08	-49.24	1	7	1	72	466.554	5	↓ MOL2 SDF SMILES Flexibase

41647085

Analogs

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Popular Name: (2Z)-2-[(5-bromo-2-methoxy-phenyl)methylene]-8-cyclohexyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzox (2Z)-2-[(5-bromo-2-methoxy-pheny…

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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)	5.92	9.49	-7.88	0	5	0	52	484.39	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.92	12.47	-42.33	1	5	1	53	485.398	3	↓ MOL2 SDF SMILES Flexibase

41647181

Analogs

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Popular Name: (2Z)-2-[(2-bromophenyl)methylene]-8-cyclohexyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-[(2-bromophenyl)methylene…

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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)	5.89	10.02	-6.92	0	4	0	43	454.364	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.89	13.01	-47.13	1	4	1	44	455.372	2	↓ MOL2 SDF SMILES Flexibase

41647299

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-cyclohexyl-2-[(3-fluorophenyl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-cyclohexyl-2-[(3-fluoroph…

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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)	5.27	9.58	-8.18	0	4	0	43	393.458	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.27	12.57	-47.01	1	4	1	44	394.466	2	↓ MOL2 SDF SMILES Flexibase

41647415

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(3-chlorophenyl)methylene]-8-cyclohexyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-[(3-chlorophenyl)methylen…

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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)	5.78	10.03	-7.44	0	4	0	43	409.913	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.78	13.02	-46.09	1	4	1	44	410.921	2	↓ MOL2 SDF SMILES Flexibase

41647521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(3-bromophenyl)methylene]-8-cyclohexyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-[(3-bromophenyl)methylene…

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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)	5.91	10.12	-7.46	0	4	0	43	454.364	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.91	13.13	-46.17	1	4	1	44	455.372	2	↓ MOL2 SDF SMILES Flexibase

41647634

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-cyclohexyl-4-methyl-2-(m-tolylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-cyclohexyl-4-methyl-2-(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)	5.55	10.18	-6.92	0	4	0	43	389.495	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.55	13.16	-43.97	1	4	1	44	390.503	2	↓ MOL2 SDF SMILES Flexibase

41647789

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-cyclohexyl-4-methyl-2-(o-tolylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-cyclohexyl-4-methyl-2-(o-…

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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)	5.53	10.07	-6.84	0	4	0	43	389.495	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.53	13.05	-43.73	1	4	1	44	390.503	2	↓ MOL2 SDF SMILES Flexibase

41648095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-cyclohexyl-2-[(4-ethylphenyl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-cyclohexyl-2-[(4-ethylphe…

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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)	6.04	11.16	-7.05	0	4	0	43	403.522	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.04	13.92	-43.86	1	4	1	44	404.53	3	↓ MOL2 SDF SMILES Flexibase

41648254

Analogs

12442513
12442511
12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(4-tert-butylphenyl)methylene]-8-cyclohexyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3 (2Z)-2-[(4-tert-butylphenyl)meth…

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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)	6.84	12.03	-6.84	0	4	0	43	431.576	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.84	14.81	-43.89	1	4	1	44	432.584	3	↓ MOL2 SDF SMILES Flexibase

41648441

Analogs

12442511
12442513
12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-cyclohexyl-4-methyl-2-[(4-nitrophenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-cyclohexyl-4-methyl-2-[(4…

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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)	5.09	10.43	-9.69	0	7	0	89	420.465	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.09	13.2	-49.85	1	7	1	90	421.473	3	↓ MOL2 SDF SMILES Flexibase

41648618

Analogs

12442511
12442513
12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(4-bromophenyl)methylene]-8-cyclohexyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-[(4-bromophenyl)methylene…

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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)	5.94	10.34	-6.61	0	4	0	43	454.364	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.94	13.12	-44.38	1	4	1	44	455.372	2	↓ MOL2 SDF SMILES Flexibase

41648801

Analogs

12442511
12442513
12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-cyclohexyl-2-[(3,4-dichlorophenyl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3 (2Z)-8-cyclohexyl-2-[(3,4-dichlo…

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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)	6.41	10.49	-7.35	0	4	0	43	444.358	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.41	13.48	-46.7	1	4	1	44	445.366	2	↓ MOL2 SDF SMILES Flexibase

41649000

Analogs

12442511
12442513
12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-cyclohexyl-2-[(2,3-dimethoxyphenyl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin- (2Z)-8-cyclohexyl-2-[(2,3-dimeth…

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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)	4.95	8.87	-9.26	0	6	0	61	435.52	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.95	11.85	-49.69	1	6	1	62	436.528	4	↓ MOL2 SDF SMILES Flexibase

41649170

Analogs

12442511
12442513
12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-cyclohexyl-4-methyl-2-[(2,3,4-trimethoxyphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxaz (2Z)-8-cyclohexyl-4-methyl-2-[(2…

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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)	4.96	8.82	-9.72	0	7	0	70	465.546	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.96	11.8	-51.44	1	7	1	72	466.554	5	↓ MOL2 SDF SMILES Flexibase

41651657

Analogs

12442513
12442511
12442578

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-cyclohexyl-2-[(4-dimethylaminophenyl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazi (2Z)-8-cyclohexyl-2-[(4-dimethyl…

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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)	5.23	9.9	-8.48	0	5	0	46	418.537	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.23	12.9	-44.53	1	5	1	47	419.545	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.23	13.66	-105.53	2	5	0	48	420.553	3	↓ MOL2 SDF SMILES Flexibase

41652346

Analogs

12442504
12442614
12442616

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-cyclohexyl-2-(p-tolylmethylene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-cyclohexyl-2-(p-tolylmeth…

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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)	5.20	9.74	-7.26	0	4	0	43	375.468	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.20	12.52	-44.23	1	4	1	44	376.476	2	↓ MOL2 SDF SMILES Flexibase

41652575

Analogs

12442504
12442506
12442614

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-cyclohexyl-2-[(4-fluorophenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-cyclohexyl-2-[(4-fluoroph…

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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)	4.92	9.13	-7.28	0	4	0	43	379.431	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.92	11.91	-45.28	1	4	1	44	380.439	2	↓ MOL2 SDF SMILES Flexibase

41652797

Analogs

12442504
12442614
12442616

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(4-chlorophenyl)methylene]-8-cyclohexyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-[(4-chlorophenyl)methylen…

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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)	5.43	9.58	-6.77	0	4	0	43	395.886	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.43	12.36	-44.79	1	4	1	44	396.894	2	↓ MOL2 SDF SMILES Flexibase

41653027

Analogs

12442504
8993000
8823641

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-cyclohexyl-2-[(2,4-dichlorophenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-cyclohexyl-2-[(2,4-dichlo…

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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)	6.04	9.81	-5.44	0	4	0	43	430.331	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.04	12.79	-47	1	4	1	44	431.339	2	↓ MOL2 SDF SMILES Flexibase

41653261

Analogs

12442504

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[(2-chlorophenyl)methylene]-8-cyclohexyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2E)-2-[(2-chlorophenyl)methylen…

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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)	5.38	9.17	-6.1	0	4	0	43	395.886	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.38	12.15	-41.68	1	4	1	44	396.894	2	↓ MOL2 SDF SMILES Flexibase

41653476

Analogs

12442504
12442506
13730208

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-cyclohexyl-2-[(2-fluorophenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-cyclohexyl-2-[(2-fluoroph…

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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)	4.87	8.92	-7.64	0	4	0	43	379.431	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.87	11.9	-48.18	1	4	1	44	380.439	2	↓ MOL2 SDF SMILES Flexibase

41653683

Analogs

12442504
12442509
12442507

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-cyclohexyl-2-[(2-methoxyphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-cyclohexyl-2-[(2-methoxyp…

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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)	4.76	8.24	-8.54	0	5	0	52	391.467	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	11.22	-46.58	1	5	1	53	392.475	3	↓ MOL2 SDF SMILES Flexibase

41654171

Analogs

12442612
12442509
12442507

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-8-cyclohexyl-2-[(3,4-dimethoxyphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2E)-8-cyclohexyl-2-[(3,4-dimeth…

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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)	4.40	7.94	-10.02	0	6	0	61	421.493	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.40	10.92	-47.39	1	6	1	62	422.501	4	↓ MOL2 SDF SMILES Flexibase

41654342

Analogs

12442612
12442509
12442507

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-8-cyclohexyl-2-[(3,4,5-trimethoxyphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2E)-8-cyclohexyl-2-[(3,4,5-trim…

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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)	4.38	8.08	-11.8	0	7	0	70	451.519	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	10.85	-50.4	1	7	1	72	452.527	5	↓ MOL2 SDF SMILES Flexibase

41654514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(2-chloro-6-fluoro-phenyl)methylene]-8-cyclohexyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-on (2Z)-2-[(2-chloro-6-fluoro-pheny…

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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)	5.50	9.35	-8.06	0	4	0	43	413.876	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.50	12.33	-43.23	1	4	1	44	414.884	2	↓ MOL2 SDF SMILES Flexibase

41654735

Analogs

12442504
12442509
12442507

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-8-cyclohexyl-2-[(2,4-dimethoxyphenyl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-cyclohexyl-2-[(2,4-dimeth…

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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)	4.79	7.54	-8.96	0	6	0	61	421.493	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.79	10.53	-48.5	1	6	1	62	422.501	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 329209
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 = 329209 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
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Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations