ZINC 12

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)	1.42	5.5	-38.75	2	5	1	53	296.435	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	4.35	-7.38	1	5	0	48	295.427	8	↓ MOL2 SDF SMILES Flexibase

69997161

Analogs

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Popular Name: 4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]tetrahydropyran-4-carboxylic 4-[[1-(1-ethylpropyl)pyrazol-3-y…

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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)	2.25	7.59	-58.39	0	5	-1	67	279.36	6	↓ MOL2 SDF SMILES Flexibase

69998663

Analogs

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Popular Name: (2R,4S)-2-ethyl-4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]tetrahydropyran-4-ol (2R,4S)-2-ethyl-4-[[1-(1-ethylpr…

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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)	3.23	6.23	-5.34	1	4	0	47	280.412	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	5.98	-31.55	2	4	1	49	281.42	6	↓ MOL2 SDF SMILES Flexibase

69998665

Analogs

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Popular Name: (2S,4S)-2-ethyl-4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]tetrahydropyran-4-ol (2S,4S)-2-ethyl-4-[[1-(1-ethylpr…

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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)	3.23	5.87	-5.71	1	4	0	47	280.412	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	5.66	-31.73	2	4	1	49	281.42	6	↓ MOL2 SDF SMILES Flexibase

69998666

Analogs

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Popular Name: (2R,4R)-2-ethyl-4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]tetrahydropyran-4-ol (2R,4R)-2-ethyl-4-[[1-(1-ethylpr…

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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)	3.23	5.72	-4.92	1	4	0	47	280.412	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	5.49	-31.94	2	4	1	49	281.42	6	↓ MOL2 SDF SMILES Flexibase

69998668

Analogs

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Popular Name: (2S,4R)-2-ethyl-4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]tetrahydropyran-4-ol (2S,4R)-2-ethyl-4-[[1-(1-ethylpr…

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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)	3.23	6.06	-4.81	1	4	0	47	280.412	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	5.88	-31.61	2	4	1	49	281.42	6	↓ MOL2 SDF SMILES Flexibase

69998676

Analogs

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Popular Name: (2R,4S)-4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-2-propyl-tetrahydropyran-4-ol (2R,4S)-4-[[1-[(1S)-1-methylprop…

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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)	3.28	6.05	-5.7	1	4	0	47	280.412	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	5.81	-31.54	2	4	1	49	281.42	6	↓ MOL2 SDF SMILES Flexibase

69998677

Analogs

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Popular Name: (2S,4S)-4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-2-propyl-tetrahydropyran-4-ol (2S,4S)-4-[[1-[(1S)-1-methylprop…

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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)	3.28	5.69	-6.07	1	4	0	47	280.412	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	5.5	-31.83	2	4	1	49	281.42	6	↓ MOL2 SDF SMILES Flexibase

69998679

Analogs

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Popular Name: (2R,4R)-4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-2-propyl-tetrahydropyran-4-ol (2R,4R)-4-[[1-[(1S)-1-methylprop…

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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)	3.28	5.54	-5.2	1	4	0	47	280.412	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	5.31	-32.1	2	4	1	49	281.42	6	↓ MOL2 SDF SMILES Flexibase

69998682

Analogs

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Popular Name: (2S,4R)-4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-2-propyl-tetrahydropyran-4-ol (2S,4R)-4-[[1-[(1S)-1-methylprop…

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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)	3.28	5.89	-5.12	1	4	0	47	280.412	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	5.7	-31.57	2	4	1	49	281.42	6	↓ MOL2 SDF SMILES Flexibase

69998683

Analogs

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Popular Name: (2R,4S)-4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-2-propyl-tetrahydropyran-4-ol (2R,4S)-4-[[1-(1-ethylpropyl)pyr…

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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)	3.79	6.78	-5.44	1	4	0	47	294.439	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	6.76	-31.46	2	4	1	49	295.447	7	↓ MOL2 SDF SMILES Flexibase

69998684

Analogs

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Popular Name: (2S,4S)-4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-2-propyl-tetrahydropyran-4-ol (2S,4S)-4-[[1-(1-ethylpropyl)pyr…

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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)	3.79	6.41	-5.83	1	4	0	47	294.439	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	6.43	-31.71	2	4	1	49	295.447	7	↓ MOL2 SDF SMILES Flexibase

69998685

Analogs

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Popular Name: (2R,4R)-4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-2-propyl-tetrahydropyran-4-ol (2R,4R)-4-[[1-(1-ethylpropyl)pyr…

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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)	3.79	6.26	-4.95	1	4	0	47	294.439	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	6.26	-32.06	2	4	1	49	295.447	7	↓ MOL2 SDF SMILES Flexibase

69998688

Analogs

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Popular Name: (2S,4R)-4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-2-propyl-tetrahydropyran-4-ol (2S,4R)-4-[[1-(1-ethylpropyl)pyr…

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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)	3.79	6.61	-4.85	1	4	0	47	294.439	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	6.65	-31.47	2	4	1	49	295.447	7	↓ MOL2 SDF SMILES Flexibase

69998695

Analogs

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Popular Name: (2S,4S)-2-isopropyl-4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-4-ol (2S,4S)-2-isopropyl-4-[[1-[(1R)-…

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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)	2.97	5.8	-5.59	1	4	0	47	280.412	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	5.38	-31.85	2	4	1	49	281.42	5	↓ MOL2 SDF SMILES Flexibase

69998696

Analogs

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Popular Name: (2S,4S)-2-isopropyl-4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-4-ol (2S,4S)-2-isopropyl-4-[[1-[(1S)-…

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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)	2.97	5.78	-5.68	1	4	0	47	280.412	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	5.39	-31.77	2	4	1	49	281.42	5	↓ MOL2 SDF SMILES Flexibase

69998698

Analogs

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Popular Name: (2S,4R)-2-isopropyl-4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-4-ol (2S,4R)-2-isopropyl-4-[[1-[(1R)-…

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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)	2.97	5.3	-5.11	1	4	0	47	280.412	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	5.26	-31.79	2	4	1	49	281.42	5	↓ MOL2 SDF SMILES Flexibase

69998699

Analogs

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Popular Name: (2S,4R)-2-isopropyl-4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-4-ol (2S,4R)-2-isopropyl-4-[[1-[(1S)-…

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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)	2.97	5.28	-5.1	1	4	0	47	280.412	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	5.27	-31.78	2	4	1	49	281.42	5	↓ MOL2 SDF SMILES Flexibase

69998701

Analogs

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Popular Name: (2S,4S)-4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-2-isopropyl-tetrahydropyran-4-ol (2S,4S)-4-[[1-(1-ethylpropyl)pyr…

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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	6.75	-5.26	1	4	0	47	294.439	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	6.39	-31.73	2	4	1	49	295.447	6	↓ MOL2 SDF SMILES Flexibase

69998703

Analogs

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Popular Name: (2S,4R)-4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-2-isopropyl-tetrahydropyran-4-ol (2S,4R)-4-[[1-(1-ethylpropyl)pyr…

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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	6.26	-4.75	1	4	0	47	294.439	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	6.28	-31.72	2	4	1	49	295.447	6	↓ MOL2 SDF SMILES Flexibase

69998704

Analogs

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Popular Name: (2R,4S)-4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-2-isopropyl-tetrahydropyran-4-ol (2R,4S)-4-[[1-(1-ethylpropyl)pyr…

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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	6.47	-5.53	1	4	0	47	294.439	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	6.02	-31.82	2	4	1	49	295.447	6	↓ MOL2 SDF SMILES Flexibase

69998705

Analogs

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Popular Name: (2R,4R)-4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-2-isopropyl-tetrahydropyran-4-ol (2R,4R)-4-[[1-(1-ethylpropyl)pyr…

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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	6.67	-4.51	1	4	0	47	294.439	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	6.69	-31.4	2	4	1	49	295.447	6	↓ MOL2 SDF SMILES Flexibase

69998713

Analogs

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Popular Name: (4S)-4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-2,2-dimethyl-tetrahydropyran-4-ol (4S)-4-[[1-(1-ethylpropyl)pyrazo…

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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)	3.17	5.97	-4.88	1	4	0	47	280.412	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	5.86	-31.96	2	4	1	49	281.42	5	↓ MOL2 SDF SMILES Flexibase

69998715

Analogs

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Popular Name: (4R)-4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-2,2-dimethyl-tetrahydropyran-4-ol (4R)-4-[[1-(1-ethylpropyl)pyrazo…

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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)	3.17	5.8	-4.59	1	4	0	47	280.412	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	6.05	-31.8	2	4	1	49	281.42	5	↓ MOL2 SDF SMILES Flexibase

69998723

Analogs

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Popular Name: (2S,4S)-2-ethyl-2-methyl-4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-4-ol (2S,4S)-2-ethyl-2-methyl-4-[[1-[…

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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)	3.17	5.9	-4.83	1	4	0	47	280.412	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	5.48	-31.85	2	4	1	49	281.42	5	↓ MOL2 SDF SMILES Flexibase

69998726

Analogs

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Popular Name: (2S,4S)-2-ethyl-2-methyl-4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-4-ol (2S,4S)-2-ethyl-2-methyl-4-[[1-[…

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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)	3.17	5.88	-4.91	1	4	0	47	280.412	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	5.49	-31.77	2	4	1	49	281.42	5	↓ MOL2 SDF SMILES Flexibase

69998727

Analogs

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Popular Name: (2S,4R)-2-ethyl-2-methyl-4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-4-ol (2S,4R)-2-ethyl-2-methyl-4-[[1-[…

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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)	3.17	5.8	-4.57	1	4	0	47	280.412	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	5.75	-31.52	2	4	1	49	281.42	5	↓ MOL2 SDF SMILES Flexibase

69998729

Analogs

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Popular Name: (2S,4R)-2-ethyl-2-methyl-4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-4-ol (2S,4R)-2-ethyl-2-methyl-4-[[1-[…

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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)	3.17	5.78	-4.66	1	4	0	47	280.412	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	5.76	-31.46	2	4	1	49	281.42	5	↓ MOL2 SDF SMILES Flexibase

69998731

Analogs

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Popular Name: (2S,4S)-2-ethyl-4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-2-methyl-tetrahydropyran-4-ol (2S,4S)-2-ethyl-4-[[1-(1-ethylpr…

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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)	3.67	6.62	-4.64	1	4	0	47	294.439	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	6.51	-31.79	2	4	1	49	295.447	6	↓ MOL2 SDF SMILES Flexibase

69998732

Analogs

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Popular Name: (2S,4R)-2-ethyl-4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-2-methyl-tetrahydropyran-4-ol (2S,4R)-2-ethyl-4-[[1-(1-ethylpr…

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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)	3.67	6.52	-4.36	1	4	0	47	294.439	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	6.76	-31.47	2	4	1	49	295.447	6	↓ MOL2 SDF SMILES Flexibase

69998734

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-ethyl-4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-2-methyl-tetrahydropyran-4-ol (2R,4S)-2-ethyl-4-[[1-(1-ethylpr…

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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)	3.67	6.64	-4.69	1	4	0	47	294.439	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	6.53	-31.67	2	4	1	49	295.447	6	↓ MOL2 SDF SMILES Flexibase

69998736

Analogs

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Popular Name: (2R,4R)-2-ethyl-4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-2-methyl-tetrahydropyran-4-ol (2R,4R)-2-ethyl-4-[[1-(1-ethylpr…

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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)	3.67	6.45	-4.34	1	4	0	47	294.439	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	6.72	-31.68	2	4	1	49	295.447	6	↓ MOL2 SDF SMILES Flexibase

70325690

Analogs

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Popular Name: 1-[4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]tetrahydropyran-4-yl]-N-methyl-methanamine 1-[4-[[1-(1-ethylpropyl)pyrazol-…

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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)	2.79	6.82	-40.78	2	4	1	44	280.436	7	↓ MOL2 SDF SMILES Flexibase

70325694

Analogs

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Popular Name: N-[[4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]tetrahydropyran-4-yl]methyl]ethanamine N-[[4-[[1-(1-ethylpropyl)pyrazol…

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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)	2.82	7.69	-39.09	2	4	1	44	294.463	8	↓ MOL2 SDF SMILES Flexibase

70325696

Analogs

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Popular Name: N-[[4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-4-yl]methyl]ethanamine N-[[4-[[1-[(1R)-1-methylpropyl]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)	2.31	6.98	-39.38	2	4	1	44	280.436	7	↓ MOL2 SDF SMILES Flexibase

70325698

Analogs

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Popular Name: N-[[4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-4-yl]methyl]ethanamine N-[[4-[[1-[(1S)-1-methylpropyl]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)	2.31	7.03	-44.9	2	4	1	44	280.436	7	↓ MOL2 SDF SMILES Flexibase

70325699

Analogs

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Popular Name: N-[[4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-4-yl]methyl]propan-1-amine N-[[4-[[1-[(1S)-1-methylpropyl]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)	2.82	7.77	-45.77	2	4	1	44	294.463	8	↓ MOL2 SDF SMILES Flexibase

70325701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-4-yl]methyl]propan-1-amine N-[[4-[[1-[(1R)-1-methylpropyl]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)	2.82	7.72	-40.06	2	4	1	44	294.463	8	↓ MOL2 SDF SMILES Flexibase

70325704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-4-yl]methyl]propan-2-amine N-[[4-[[1-[(1R)-1-methylpropyl]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)	2.96	7.49	-37.82	2	4	1	44	294.463	7	↓ MOL2 SDF SMILES Flexibase

70325706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetrahydropyran-4-yl]methyl]propan-2-amine N-[[4-[[1-[(1S)-1-methylpropyl]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)	2.96	7.55	-43.08	2	4	1	44	294.463	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 513786
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 = 513786 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=513786&filter.purchasability=annotated

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">
    window.zinc.embed('zinc-link', {
        "ring.id": "513786"        

    });
</script>

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