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)	1.59	7.55	-42.19	3	3	1	44	280.461	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	7.21	-5.14	2	3	0	42	279.453	2	↓ MOL2 SDF SMILES Flexibase

54896071

Analogs

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Popular Name: (1R)-1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methyl-thiazol-5-yl]ethanamine (1R)-1-[2-[(4aS,8aS)-3,4,4a,5,6,…

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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)	1.59	6.35	-43.73	3	3	1	44	280.461	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	6.01	-4.62	2	3	0	42	279.453	2	↓ MOL2 SDF SMILES Flexibase

54896074

Analogs

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Popular Name: [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]methanamine [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	2.69	6.4	-43.69	3	3	1	44	252.407	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	5.99	-4.7	2	3	0	42	251.399	2	↓ MOL2 SDF SMILES Flexibase

54896076

Analogs

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Popular Name: [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]methanamine [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	2.69	5.19	-45.71	3	3	1	44	252.407	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	4.78	-4.42	2	3	0	42	251.399	2	↓ MOL2 SDF SMILES Flexibase

54896090

Analogs

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Popular Name: (1S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]ethanamine (1S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,…

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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)	1.37	7.07	-42.22	3	3	1	44	266.434	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	6.74	-4.35	2	3	0	42	265.426	2	↓ MOL2 SDF SMILES Flexibase

54896093

Analogs

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Popular Name: (1R)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]ethanamine (1R)-1-[2-[(4aR,8aS)-3,4,4a,5,6,…

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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)	1.37	7.07	-42.35	3	3	1	44	266.434	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	6.73	-4.63	2	3	0	42	265.426	2	↓ MOL2 SDF SMILES Flexibase

54904862

Analogs

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Popular Name: (1R)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methyl-thiazol-5-yl]-N-methyl-e (1R)-1-[2-[(4aR,8aS)-3,4,4a,5,6,…

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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)	3.85	9.26	-36.92	2	3	1	33	294.488	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	7.98	-4.88	1	3	0	28	293.48	3	↓ MOL2 SDF SMILES Flexibase

54904865

Analogs

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Popular Name: (1R)-1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methyl-thiazol-5-yl]-N-methyl-e (1R)-1-[2-[(4aS,8aS)-3,4,4a,5,6,…

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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)	3.85	8.05	-38.36	2	3	1	33	294.488	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	6.77	-4.41	1	3	0	28	293.48	3	↓ MOL2 SDF SMILES Flexibase

54904868

Analogs

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Popular Name: (1S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methyl-thiazol-5-yl]-N-ethyl-et (1S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,…

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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)	4.22	10.1	-35.66	2	3	1	33	308.515	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	8.91	-4.62	1	3	0	28	307.507	4	↓ MOL2 SDF SMILES Flexibase

54904870

Analogs

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Popular Name: (1R)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methyl-thiazol-5-yl]-N-ethyl-et (1R)-1-[2-[(4aR,8aS)-3,4,4a,5,6,…

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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)	4.22	10.11	-35.43	2	3	1	33	308.515	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	8.91	-3.88	1	3	0	28	307.507	4	↓ MOL2 SDF SMILES Flexibase

54904873

Analogs

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Popular Name: 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]-N-methyl-methanamine 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8…

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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)	3.06	8.27	-38.15	2	3	1	33	266.434	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	6.83	-4.22	1	3	0	28	265.426	3	↓ MOL2 SDF SMILES Flexibase

54904876

Analogs

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Popular Name: 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]-N-methyl-methanamine 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8…

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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)	3.06	7.05	-40.01	2	3	1	33	266.434	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	5.6	-3.89	1	3	0	28	265.426	3	↓ MOL2 SDF SMILES Flexibase

54904878

Analogs

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Popular Name: N-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]methyl]ethanamine N-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,…

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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)	3.44	9.13	-37.25	2	3	1	33	280.461	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	7.76	-4.04	1	3	0	28	279.453	4	↓ MOL2 SDF SMILES Flexibase

54904880

Analogs

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Popular Name: N-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]methyl]ethanamine N-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,…

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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)	3.44	7.9	-39.13	2	3	1	33	280.461	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	6.54	-3.75	1	3	0	28	279.453	4	↓ MOL2 SDF SMILES Flexibase

54904884

Analogs

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Popular Name: N-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]methyl]propan-1-amine N-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,…

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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	9.88	-37.99	2	3	1	33	294.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	8.52	-3.9	1	3	0	28	293.48	5	↓ MOL2 SDF SMILES Flexibase

54904886

Analogs

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Popular Name: N-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]methyl]propan-1-amine N-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,…

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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	8.66	-39.97	2	3	1	33	294.488	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	7.31	-3.62	1	3	0	28	293.48	5	↓ MOL2 SDF SMILES Flexibase

54904889

Analogs

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Popular Name: N-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]methyl]propan-2-amine N-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,…

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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)	3.74	9.65	-35.55	2	3	1	33	294.488	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	8.46	-3.91	1	3	0	28	293.48	4	↓ MOL2 SDF SMILES Flexibase

54904892

Analogs

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Popular Name: N-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]methyl]propan-2-amine N-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,…

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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)	3.74	8.44	-37.38	2	3	1	33	294.488	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	7.24	-3.58	1	3	0	28	293.48	4	↓ MOL2 SDF SMILES Flexibase

54904899

Analogs

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Popular Name: N-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]methyl]-2-methyl-propan-2 N-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,…

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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)	4.25	10.09	-33.83	2	3	1	33	308.515	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.25	8.84	-3.83	1	3	0	28	307.507	4	↓ MOL2 SDF SMILES Flexibase

54904901

Analogs

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Popular Name: N-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]methyl]-2-methyl-propan-2 N-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,…

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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)	4.25	8.86	-35.49	2	3	1	33	308.515	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.25	7.62	-3.45	1	3	0	28	307.507	4	↓ MOL2 SDF SMILES Flexibase

54904904

Analogs

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Popular Name: N-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]methyl]-2-methyl-propan-1 N-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,…

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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)	4.19	10.58	-37.95	2	3	1	33	308.515	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	9.21	-3.81	1	3	0	28	307.507	5	↓ MOL2 SDF SMILES Flexibase

54904907

Analogs

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Popular Name: N-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]methyl]-2-methyl-propan-1 N-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,…

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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)	4.19	9.36	-39.89	2	3	1	33	308.515	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.19	7.99	-3.52	1	3	0	28	307.507	5	↓ MOL2 SDF SMILES Flexibase

54904910

Analogs

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Popular Name: N-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]methyl]-2-methoxy-ethanam N-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,…

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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)	3.05	8.27	-37.75	2	4	1	42	310.487	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	6.91	-5.16	1	4	0	37	309.479	6	↓ MOL2 SDF SMILES Flexibase

54904912

Analogs

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Popular Name: N-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]methyl]-2-methoxy-ethanam N-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,…

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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)	3.05	7.04	-39.56	2	4	1	42	310.487	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	5.7	-4.84	1	4	0	37	309.479	6	↓ MOL2 SDF SMILES Flexibase

54904919

Analogs

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Popular Name: (1S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]-N-methyl-ethanamine (1S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,…

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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	8.82	-36.95	2	3	1	33	280.461	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	7.54	-3.61	1	3	0	28	279.453	3	↓ MOL2 SDF SMILES Flexibase

54904922

Analogs

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Popular Name: (1R)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]-N-methyl-ethanamine (1R)-1-[2-[(4aR,8aS)-3,4,4a,5,6,…

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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	8.81	-37.08	2	3	1	33	280.461	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	7.55	-4.41	1	3	0	28	279.453	3	↓ MOL2 SDF SMILES Flexibase

54904924

Analogs

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Popular Name: (1S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]-N-ethyl-ethanamine (1S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,…

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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)	4.00	9.65	-35.53	2	3	1	33	294.488	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	8.49	-4.28	1	3	0	28	293.48	4	↓ MOL2 SDF SMILES Flexibase

54904926

Analogs

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Popular Name: (1R)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]-N-ethyl-ethanamine (1R)-1-[2-[(4aR,8aS)-3,4,4a,5,6,…

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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)	4.00	9.66	-35.61	2	3	1	33	294.488	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	8.45	-3.44	1	3	0	28	293.48	4	↓ MOL2 SDF SMILES Flexibase

54904928

Analogs

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Popular Name: N-[(1S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]ethyl]propan-1-ami N-[(1S)-1-[2-[(4aR,8aS)-3,4,4a,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)	4.50	10.42	-36.22	2	3	1	33	308.515	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	9.24	-4.18	1	3	0	28	307.507	5	↓ MOL2 SDF SMILES Flexibase

54904931

Analogs

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Popular Name: N-[(1R)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]ethyl]propan-1-ami N-[(1R)-1-[2-[(4aR,8aS)-3,4,4a,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)	4.50	10.42	-36.32	2	3	1	33	308.515	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	9.21	-3.31	1	3	0	28	307.507	5	↓ MOL2 SDF SMILES Flexibase

54909909

Analogs

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Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazole-5-carboxylic 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-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)	3.08	8.94	-51.69	0	4	-1	56	265.358	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	8.47	-34.98	1	4	0	58	266.366	2	↓ MOL2 SDF SMILES Flexibase

54909910

Analogs

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Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazole-5-carboxylic 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-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)	3.08	7.73	-49.75	0	4	-1	56	265.358	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	8.14	-36.57	1	4	0	58	266.366	2	↓ MOL2 SDF SMILES Flexibase

54911408

Analogs

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Popular Name: (1R)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methyl-thiazol-5-yl]ethanol (1R)-1-[2-[(4aR,8aS)-3,4,4a,5,6,…

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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	6.93	-7.08	1	3	0	36	280.437	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	6.47	-23.55	2	3	1	38	281.445	2	↓ MOL2 SDF SMILES Flexibase

54911409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methyl-thiazol-5-yl]ethanol (1R)-1-[2-[(4aS,8aS)-3,4,4a,5,6,…

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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	5.72	-6.66	1	3	0	36	280.437	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	6.1	-23.47	2	3	1	38	281.445	2	↓ MOL2 SDF SMILES Flexibase

54911410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]methanol [2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	2.84	5.66	-6.79	1	3	0	36	252.383	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	5.22	-25.13	2	3	1	38	253.391	2	↓ MOL2 SDF SMILES Flexibase

54911411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]methanol [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-…

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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)	2.84	4.45	-6.62	1	3	0	36	252.383	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	4.87	-25.12	2	3	1	38	253.391	2	↓ MOL2 SDF SMILES Flexibase

54911416

Analogs

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Popular Name: (1S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]ethanol (1S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,…

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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)	3.07	6.46	-6.61	1	3	0	36	266.41	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	6.04	-25.8	2	3	1	38	267.418	2	↓ MOL2 SDF SMILES Flexibase

54911418

Analogs

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Popular Name: (1R)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]thiazol-5-yl]ethanol (1R)-1-[2-[(4aR,8aS)-3,4,4a,5,6,…

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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)	3.07	6.45	-6.51	1	3	0	36	266.41	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	6	-25.88	2	3	1	38	267.418	2	↓ MOL2 SDF SMILES Flexibase

54966831

Analogs

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Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methyl-thiazole-5-carbaldehyde 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-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)	3.52	8.61	-8.65	0	3	0	33	264.394	2	↓ MOL2 SDF SMILES Flexibase

54966832

Analogs

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Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-methyl-thiazole-5-carbaldehyde 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-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)	3.52	7.41	-7.92	0	3	0	33	264.394	2	↓ MOL2 SDF SMILES Flexibase

54967392

Analogs

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Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-ethyl-thiazole-5-carbaldehyde 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-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)	4.09	9.34	-8.1	0	3	0	33	278.421	3	↓ MOL2 SDF SMILES Flexibase

54967393

Analogs

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Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-ethyl-thiazole-5-carbaldehyde 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-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)	4.09	8.13	-7.46	0	3	0	33	278.421	3	↓ MOL2 SDF SMILES Flexibase

54967394

Analogs

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Popular Name: 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-thiazole-5-carbaldehyde 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-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)	4.59	10.12	-7.81	0	3	0	33	292.448	4	↓ MOL2 SDF SMILES Flexibase

54967395

Analogs

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Popular Name: 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-propyl-thiazole-5-carbaldehyde 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-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)	4.59	8.91	-7.16	0	3	0	33	292.448	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 157575
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 = 157575 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=157575&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": "157575"        

    });
</script>

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