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ZINC Item

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19995991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S,5S)-2-isopropyl-5-methyl-cyclohexyl]-1,3-benzodioxol-5-amine N-[(1S,2S,5S)-2-isopropyl-5-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)	6.01	8.25	-5.41	1	3	0	30	275.392	3	↓ MOL2 SDF SMILES Flexibase

19995994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R,5R)-2-isopropyl-5-methyl-cyclohexyl]-1,3-benzodioxol-5-amine N-[(1S,2R,5R)-2-isopropyl-5-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)	6.01	7.43	-5.09	1	3	0	30	275.392	3	↓ MOL2 SDF SMILES Flexibase

20004363

Analogs

22146829

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-difluoro-N-[(1R,3R)-3-methylcyclohexyl]-1,3-benzodioxol-5-amine 2,2-difluoro-N-[(1R,3R)-3-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.89	6.66	-4.81	1	3	0	30	269.291	2	↓ MOL2 SDF SMILES Flexibase

20004366

Analogs

22146829

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-difluoro-N-[(1R,3S)-3-methylcyclohexyl]-1,3-benzodioxol-5-amine 2,2-difluoro-N-[(1R,3S)-3-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.89	6.33	-4.89	1	3	0	30	269.291	2	↓ MOL2 SDF SMILES Flexibase

20004369

Analogs

22146829

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-difluoro-N-[(1S,3R)-3-methylcyclohexyl]-1,3-benzodioxol-5-amine 2,2-difluoro-N-[(1S,3R)-3-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.89	6.35	-4.85	1	3	0	30	269.291	2	↓ MOL2 SDF SMILES Flexibase

20004372

Analogs

22146829

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-difluoro-N-[(1S,3S)-3-methylcyclohexyl]-1,3-benzodioxol-5-amine 2,2-difluoro-N-[(1S,3S)-3-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.89	6.68	-4.81	1	3	0	30	269.291	2	↓ MOL2 SDF SMILES Flexibase

36969762

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-(4-methylcyclohexyl)-1,3-benzodioxol-5-amine 6-chloro-N-(4-methylcyclohexyl)-…

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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)	4.64	6.81	-3.86	1	3	0	30	267.756	2	↓ MOL2 SDF SMILES Flexibase

36969772

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-(4-ethylcyclohexyl)-1,3-benzodioxol-5-amine 6-chloro-N-(4-ethylcyclohexyl)-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)	5.32	7.18	-3.58	1	3	0	30	281.783	3	↓ MOL2 SDF SMILES Flexibase

36969776

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-tert-butylcyclohexyl)-6-chloro-1,3-benzodioxol-5-amine N-(4-tert-butylcyclohexyl)-6-chl…

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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)	5.96	8.22	-3.65	1	3	0	30	309.837	3	↓ MOL2 SDF SMILES Flexibase

36969785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(1S,2R)-2-methylcyclohexyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1S,2R)-2-methylcycl…

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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)	5.11	7	-3.66	1	3	0	30	267.756	2	↓ MOL2 SDF SMILES Flexibase

36969787

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(1S,2S)-2-methylcyclohexyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1S,2S)-2-methylcycl…

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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)	5.11	6.69	-3.49	1	3	0	30	267.756	2	↓ MOL2 SDF SMILES Flexibase

36969789

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1R,2R)-2-methylcycl…

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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)	5.11	6.69	-3.51	1	3	0	30	267.756	2	↓ MOL2 SDF SMILES Flexibase

36969791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(1R,2S)-2-methylcyclohexyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1R,2S)-2-methylcycl…

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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)	5.11	6.98	-3.67	1	3	0	30	267.756	2	↓ MOL2 SDF SMILES Flexibase

36969793

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2S)-2-tert-butylcyclohexyl]-6-chloro-1,3-benzodioxol-5-amine N-[(1S,2S)-2-tert-butylcyclohexy…

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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)	6.43	8.94	-3.47	1	3	0	30	309.837	3	↓ MOL2 SDF SMILES Flexibase

36969795

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R)-2-tert-butylcyclohexyl]-6-chloro-1,3-benzodioxol-5-amine N-[(1S,2R)-2-tert-butylcyclohexy…

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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)	6.43	8.63	-3.34	1	3	0	30	309.837	3	↓ MOL2 SDF SMILES Flexibase

36969797

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S)-2-tert-butylcyclohexyl]-6-chloro-1,3-benzodioxol-5-amine N-[(1R,2S)-2-tert-butylcyclohexy…

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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)	6.43	8.62	-3.33	1	3	0	30	309.837	3	↓ MOL2 SDF SMILES Flexibase

36969799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R)-2-tert-butylcyclohexyl]-6-chloro-1,3-benzodioxol-5-amine N-[(1R,2R)-2-tert-butylcyclohexy…

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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)	6.43	8.92	-3.45	1	3	0	30	309.837	3	↓ MOL2 SDF SMILES Flexibase

36969801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(1S,3R)-3-methylcyclohexyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1S,3R)-3-methylcycl…

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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	6.54	-3.53	1	3	0	30	267.756	2	↓ MOL2 SDF SMILES Flexibase

36969803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(1S,3S)-3-methylcyclohexyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1S,3S)-3-methylcycl…

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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	6.83	-3.75	1	3	0	30	267.756	2	↓ MOL2 SDF SMILES Flexibase

36969805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(1R,3R)-3-methylcyclohexyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1R,3R)-3-methylcycl…

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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	6.83	-3.73	1	3	0	30	267.756	2	↓ MOL2 SDF SMILES Flexibase

36969807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(1R,3S)-3-methylcyclohexyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1R,3S)-3-methylcycl…

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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	6.53	-3.61	1	3	0	30	267.756	2	↓ MOL2 SDF SMILES Flexibase

36969809

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(2S,6R)-2,6-dimethylcyclohexyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(2S,6R)-2,6-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)	5.35	7.79	-3.44	1	3	0	30	281.783	2	↓ MOL2 SDF SMILES Flexibase

36969811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(2S,6S)-2,6-dimethylcyclohexyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(2S,6S)-2,6-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)	5.35	7.24	-3.46	1	3	0	30	281.783	2	↓ MOL2 SDF SMILES Flexibase

36969813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(2R,6R)-2,6-dimethylcyclohexyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(2R,6R)-2,6-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)	5.35	7.23	-3.43	1	3	0	30	281.783	2	↓ MOL2 SDF SMILES Flexibase

36969816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(1R,2R,5R)-2-isopropyl-5-methyl-cyclohexyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1R,2R,5R)-2-isoprop…

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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)	6.61	8.73	-3.58	1	3	0	30	309.837	3	↓ MOL2 SDF SMILES Flexibase

36969818

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(1R,2R,5S)-2-isopropyl-5-methyl-cyclohexyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1R,2R,5S)-2-isoprop…

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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)	6.61	8.67	-3.54	1	3	0	30	309.837	3	↓ MOL2 SDF SMILES Flexibase

36969820

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1R,2S,5R)-2-isoprop…

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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)	6.61	8.28	-3.42	1	3	0	30	309.837	3	↓ MOL2 SDF SMILES Flexibase

36969822

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(1R,2S,5S)-2-isopropyl-5-methyl-cyclohexyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1R,2S,5S)-2-isoprop…

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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)	6.61	8.06	-3.39	1	3	0	30	309.837	3	↓ MOL2 SDF SMILES Flexibase

36969975

Analogs

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Popular Name: 6-chloro-N-cyclohexyl-2H-1,3-benzodioxol-5-amine hydrochloride 6-chloro-N-cyclohexyl-2H-1,3-ben…

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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)	4.86	5.92	-3.66	1	3	0	30	253.729	2	↓ MOL2 SDF SMILES Flexibase

36969989

Analogs

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Popular Name: 6-chloro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1S,5S)-3,3,5-trimet…

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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)	5.52	7.4	-3.41	1	3	0	30	295.81	2	↓ MOL2 SDF SMILES Flexibase

36969991

Analogs

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Popular Name: 6-chloro-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1S,5R)-3,3,5-trimet…

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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)	5.52	7.98	-3.82	1	3	0	30	295.81	2	↓ MOL2 SDF SMILES Flexibase

36969993

Analogs

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Popular Name: 6-chloro-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1R,5S)-3,3,5-trimet…

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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)	5.52	7.99	-3.7	1	3	0	30	295.81	2	↓ MOL2 SDF SMILES Flexibase

36969995

Analogs

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Popular Name: 6-chloro-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]-1,3-benzodioxol-5-amine 6-chloro-N-[(1R,5R)-3,3,5-trimet…

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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)	5.52	7.39	-3.42	1	3	0	30	295.81	2	↓ MOL2 SDF SMILES Flexibase

36971261

Analogs

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Popular Name: N-(4-ethylcyclohexyl)-6-nitro-1,3-benzodioxol-5-amine N-(4-ethylcyclohexyl)-6-nitro-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)	4.60	7.49	-5.64	1	6	0	76	292.335	4	↓ MOL2 SDF SMILES Flexibase

36971266

Analogs

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Popular Name: N-[(2S,6R)-2,6-dimethylcyclohexyl]-6-nitro-1,3-benzodioxol-5-amine N-[(2S,6R)-2,6-dimethylcyclohexy…

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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)	4.63	7.48	-5.79	1	6	0	76	292.335	3	↓ MOL2 SDF SMILES Flexibase

36971268

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,6S)-2,6-dimethylcyclohexyl]-6-nitro-1,3-benzodioxol-5-amine N-[(2S,6S)-2,6-dimethylcyclohexy…

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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)	4.63	7.19	-5.88	1	6	0	76	292.335	3	↓ MOL2 SDF SMILES Flexibase

36971270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,6R)-2,6-dimethylcyclohexyl]-6-nitro-1,3-benzodioxol-5-amine N-[(2R,6R)-2,6-dimethylcyclohexy…

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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)	4.63	7.1	-5.85	1	6	0	76	292.335	3	↓ MOL2 SDF SMILES Flexibase

54823675

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclohexanecarbonitrile (1S,2R)-2-[(2,2-difluoro-1,3-ben…

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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)	4.54	5.76	-11.83	1	4	0	54	280.274	2	↓ MOL2 SDF SMILES Flexibase

54823676

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclohexanecarbonitrile (1S,2S)-2-[(2,2-difluoro-1,3-ben…

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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)	4.54	6.09	-10.03	1	4	0	54	280.274	2	↓ MOL2 SDF SMILES Flexibase

54823677

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclohexanecarbonitrile (1R,2R)-2-[(2,2-difluoro-1,3-ben…

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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)	4.54	6.09	-10.05	1	4	0	54	280.274	2	↓ MOL2 SDF SMILES Flexibase

54823678

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclohexanecarbonitrile (1R,2S)-2-[(2,2-difluoro-1,3-ben…

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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)	4.54	5.76	-11.85	1	4	0	54	280.274	2	↓ MOL2 SDF SMILES Flexibase

54824417

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(1,3-benzodioxol-5-ylamino)cyclohexanecarbonitrile (1S,2R)-2-(1,3-benzodioxol-5-yla…

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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)	3.91	5.33	-11.65	1	4	0	54	244.294	2	↓ MOL2 SDF SMILES Flexibase

54824418

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexanecarbonitrile (1S,2S)-2-(1,3-benzodioxol-5-yla…

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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)	3.91	5.66	-10.39	1	4	0	54	244.294	2	↓ MOL2 SDF SMILES Flexibase

54824419

Analogs

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Popular Name: (1R,2R)-2-(1,3-benzodioxol-5-ylamino)cyclohexanecarbonitrile (1R,2R)-2-(1,3-benzodioxol-5-yla…

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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)	3.91	5.66	-10.16	1	4	0	54	244.294	2	↓ MOL2 SDF SMILES Flexibase

54824420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexanecarbonitrile (1R,2S)-2-(1,3-benzodioxol-5-yla…

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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)	3.91	5.33	-11.48	1	4	0	54	244.294	2	↓ MOL2 SDF SMILES Flexibase

70325705

Analogs

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Popular Name: 2,2-difluoro-N-[(1S,3R)-3-methoxycyclohexyl]-1,3-benzodioxol-5-amine 2,2-difluoro-N-[(1S,3R)-3-methox…

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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)	4.12	4.76	-5.9	1	4	0	40	285.29	3	↓ MOL2 SDF SMILES Flexibase

70325707

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-difluoro-N-[(1S,3S)-3-methoxycyclohexyl]-1,3-benzodioxol-5-amine 2,2-difluoro-N-[(1S,3S)-3-methox…

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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)	4.12	5.07	-5.84	1	4	0	40	285.29	3	↓ MOL2 SDF SMILES Flexibase

70325709

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-difluoro-N-[(1R,3R)-3-methoxycyclohexyl]-1,3-benzodioxol-5-amine 2,2-difluoro-N-[(1R,3R)-3-methox…

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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)	4.12	5.07	-5.84	1	4	0	40	285.29	3	↓ MOL2 SDF SMILES Flexibase

70325711

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2-difluoro-N-[(1R,3S)-3-methoxycyclohexyl]-1,3-benzodioxol-5-amine 2,2-difluoro-N-[(1R,3S)-3-methox…

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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)	4.12	4.76	-5.9	1	4	0	40	285.29	3	↓ MOL2 SDF SMILES Flexibase

70326117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,3R)-3-methoxycyclohexyl]-1,3-benzodioxol-5-amine N-[(1S,3R)-3-methoxycyclohexyl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.49	4.32	-6.21	1	4	0	40	249.31	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	4.59	-42.67	2	4	1	44	250.318	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 57369 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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Embed Link to Results

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