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ZINC Item

Suppliers, Protomers, & Similar Substances

61701001

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8aR)-N-(4-methyl-3-nitro-phenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1R,8aR)-N-(4-methyl-3-nitro-phe…

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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)	3.84	9.24	-43.79	2	5	1	62	276.36	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	6.98	-6.67	1	5	0	61	275.352	3	↓ MOL2 SDF SMILES Flexibase

61701002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8aR)-N-(4-methyl-3-nitro-phenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine (1S,8aR)-N-(4-methyl-3-nitro-phe…

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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)	3.84	9.03	-44.6	2	5	1	62	276.36	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.84	6.88	-6.1	1	5	0	61	275.352	3	↓ MOL2 SDF SMILES Flexibase

61701722

Analogs

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Popular Name: N1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methyl-benzene-1,3-diamine N1-[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	3.37	6.55	-34.06	4	3	1	42	246.378	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	4.29	-2.56	3	3	0	41	245.37	2	↓ MOL2 SDF SMILES Flexibase

61701723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methyl-benzene-1,3-diamine N1-[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	3.37	6.34	-34.22	4	3	1	42	246.378	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	4.19	-2.75	3	3	0	41	245.37	2	↓ MOL2 SDF SMILES Flexibase

52841074

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-nitro-benzene-1,2-diamine N1-[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	2.88	6.76	-47.66	4	6	1	88	277.348	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	4.5	-7.21	3	6	0	87	276.34	3	↓ MOL2 SDF SMILES Flexibase

52841076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-nitro-benzene-1,2-diamine N1-[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	2.88	6.55	-47.48	4	6	1	88	277.348	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	4.4	-7.26	3	6	0	87	276.34	3	↓ MOL2 SDF SMILES Flexibase

52858012

Analogs

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Popular Name: 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-5-chloro-benzonitrile 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	3.87	8.8	-39.5	2	3	1	40	276.791	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	6.55	-5.33	1	3	0	39	275.783	2	↓ MOL2 SDF SMILES Flexibase

52858014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-5-chloro-benzonitrile 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	3.87	8.6	-41.05	2	3	1	40	276.791	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	6.45	-4.2	1	3	0	39	275.783	2	↓ MOL2 SDF SMILES Flexibase

52858808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-5-chloro-benzenecarbothioamide 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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	7.67	-43.9	4	3	1	42	310.874	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	5.41	-10.96	3	3	0	41	309.866	3	↓ MOL2 SDF SMILES Flexibase

52858809

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-5-chloro-benzenecarbothioamide 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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	7.44	-46.76	4	3	1	42	310.874	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	5.3	-9.93	3	3	0	41	309.866	3	↓ MOL2 SDF SMILES Flexibase

52906673

Analogs

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Popular Name: 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-6-chloro-benzenecarbothioamide 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	3.89	7.57	-43.72	4	3	1	42	310.874	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	5.32	-11.62	3	3	0	41	309.866	3	↓ MOL2 SDF SMILES Flexibase

52906675

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-6-chloro-benzenecarbothioamide 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	3.89	7.35	-46.93	4	3	1	42	310.874	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	5.2	-10.46	3	3	0	41	309.866	3	↓ MOL2 SDF SMILES Flexibase

62785420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-4-chloro-benzonitrile 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	3.87	8.8	-36.78	2	3	1	40	276.791	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	6.55	-4.19	1	3	0	39	275.783	2	↓ MOL2 SDF SMILES Flexibase

62785421

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-4-chloro-benzonitrile 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	3.87	8.6	-37.82	2	3	1	40	276.791	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	6.45	-3.52	1	3	0	39	275.783	2	↓ MOL2 SDF SMILES Flexibase

62787473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-4-chloro-benzoic 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	4.20	9.19	-55.74	2	4	0	57	294.782	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.20	6.94	-47.52	1	4	-1	55	293.774	3	↓ MOL2 SDF SMILES Flexibase

62787474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-4-chloro-benzoic 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	4.20	9.01	-56.72	2	4	0	57	294.782	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.20	6.86	-42.95	1	4	-1	55	293.774	3	↓ MOL2 SDF SMILES Flexibase

62788309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-4-chloro-benzenecarbothioamide 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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	7.66	-42.28	4	3	1	42	310.874	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	5.41	-10.1	3	3	0	41	309.866	3	↓ MOL2 SDF SMILES Flexibase

62788310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-4-chloro-benzenecarbothioamide 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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	7.43	-43.78	4	3	1	42	310.874	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	5.29	-9.14	3	3	0	41	309.866	3	↓ MOL2 SDF SMILES Flexibase

62795652

Analogs

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Popular Name: 4-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-3-chloro-benzenecarbothioamide 4-[[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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	7.7	-45.57	4	3	1	42	310.874	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	5.45	-10.12	3	3	0	41	309.866	3	↓ MOL2 SDF SMILES Flexibase

62795653

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-3-chloro-benzenecarbothioamide 4-[[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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	7.5	-46.09	4	3	1	42	310.874	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	5.35	-9.85	3	3	0	41	309.866	3	↓ MOL2 SDF SMILES Flexibase

62795910

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-3-chloro-benzoic 4-[[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	4.02	9.04	-73.13	2	4	0	57	294.782	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.02	6.79	-47.65	1	4	-1	55	293.774	3	↓ MOL2 SDF SMILES Flexibase

62795911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-3-chloro-benzoic 4-[[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	4.02	8.83	-73.25	2	4	0	57	294.782	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.02	6.69	-46.71	1	4	-1	55	293.774	3	↓ MOL2 SDF SMILES Flexibase

63005627

Analogs

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Popular Name: 4-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-3,5-difluoro-benzoic 4-[[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	8.49	-65.54	2	4	0	57	296.317	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	6.26	-42.2	1	4	-1	55	295.309	3	↓ MOL2 SDF SMILES Flexibase

63005628

Analogs

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Popular Name: 4-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-3,5-difluoro-benzoic 4-[[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.60	8.22	-64.89	2	4	0	57	296.317	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	6.08	-42.33	1	4	-1	55	295.309	3	↓ MOL2 SDF SMILES Flexibase

69514139

Analogs

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Popular Name: 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-4-amino-benzoic 2-[[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	2.60	6.54	-62.68	4	5	0	83	275.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	4.29	-55.72	3	5	-1	81	274.344	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	4.59	-34.7	5	5	1	80	276.36	3	↓ MOL2 SDF SMILES Flexibase

69514141

Analogs

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Popular Name: 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-4-amino-benzoic 2-[[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	2.60	6.35	-64.56	4	5	0	83	275.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	4.22	-51.29	3	5	-1	81	274.344	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	4.36	-36.6	5	5	1	80	276.36	3	↓ MOL2 SDF SMILES Flexibase

49564167

Analogs

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Popular Name: N1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-bromo-benzene-1,2-diamine N1-[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	3.73	6.67	-37.42	4	3	1	42	311.247	2	↓ MOL2 SDF SMILES Flexibase

49564168

Analogs

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Popular Name: N1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-bromo-benzene-1,2-diamine N1-[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	3.73	6.46	-37.33	4	3	1	42	311.247	2	↓ MOL2 SDF SMILES Flexibase

49564169

Analogs

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Popular Name: N1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-fluoro-benzene-1,2-diamine N1-[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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	6.11	-38.44	4	3	1	42	250.341	2	↓ MOL2 SDF SMILES Flexibase

49564170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-fluoro-benzene-1,2-diamine N1-[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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	5.89	-38.35	4	3	1	42	250.341	2	↓ MOL2 SDF SMILES Flexibase

49564181

Analogs

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Popular Name: N1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]benzene-1,4-diamine N1-[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	2.58	5.76	-33.6	4	3	1	42	232.351	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	3.51	-2.29	3	3	0	41	231.343	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	5.63	-83.35	5	3	2	44	233.359	2	↓ MOL2 SDF SMILES Flexibase

49564182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]benzene-1,4-diamine N1-[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	2.58	5.55	-33.87	4	3	1	42	232.351	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	3.4	-2.45	3	3	0	41	231.343	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	5.42	-83.98	5	3	2	44	233.359	2	↓ MOL2 SDF SMILES Flexibase

49564183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-fluoro-benzene-1,4-diamine N1-[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	2.67	5.86	-34.31	4	3	1	42	250.341	2	↓ MOL2 SDF SMILES Flexibase

49564184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-fluoro-benzene-1,4-diamine N1-[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	2.67	5.64	-35.45	4	3	1	42	250.341	2	↓ MOL2 SDF SMILES Flexibase

49564185

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]benzene-1,3-diamine N1-[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	2.56	5.77	-34.19	4	3	1	42	232.351	2	↓ MOL2 SDF SMILES Flexibase

49564186

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]benzene-1,3-diamine N1-[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	2.56	5.56	-34.48	4	3	1	42	232.351	2	↓ MOL2 SDF SMILES Flexibase

49564187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-3-amino-benzenesulfonamide 4-[[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	1.61	1.02	-46.86	6	6	1	103	311.431	3	↓ MOL2 SDF SMILES Flexibase

49564188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-3-amino-benzenesulfonamide 4-[[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	1.61	0.8	-46.51	6	6	1	103	311.431	3	↓ MOL2 SDF SMILES Flexibase

49564190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-methyl-benzene-1,4-diamine N1-[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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	6.55	-34.15	4	3	1	42	246.378	2	↓ MOL2 SDF SMILES Flexibase

49564191

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-methyl-benzene-1,4-diamine N1-[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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	6.34	-34.22	4	3	1	42	246.378	2	↓ MOL2 SDF SMILES Flexibase

49564194

Analogs

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Popular Name: N1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methyl-benzene-1,2-diamine N1-[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	3.37	6.72	-34.66	4	3	1	42	246.378	2	↓ MOL2 SDF SMILES Flexibase

49564195

Analogs

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Popular Name: N1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methyl-benzene-1,2-diamine N1-[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	3.37	6.5	-34.72	4	3	1	42	246.378	2	↓ MOL2 SDF SMILES Flexibase

49564206

Analogs

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Popular Name: N4-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-methyl-benzene-1,4-diamine N4-[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	3.37	6.53	-33.46	4	3	1	42	246.378	2	↓ MOL2 SDF SMILES Flexibase

49564207

Analogs

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Popular Name: N4-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-methyl-benzene-1,4-diamine N4-[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	3.37	6.32	-33.72	4	3	1	42	246.378	2	↓ MOL2 SDF SMILES Flexibase

49564210

Analogs

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Popular Name: N1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methylsulfonyl-benzene-1,2-diamine N1-[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	1.79	3.59	-45.91	4	5	1	77	310.443	3	↓ MOL2 SDF SMILES Flexibase

49564211

Analogs

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Popular Name: N1-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methylsulfonyl-benzene-1,2-diamine N1-[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	1.79	3.38	-46.18	4	5	1	77	310.443	3	↓ MOL2 SDF SMILES Flexibase

49564212

Analogs

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Popular Name: 4-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-3-amino-benzamide 4-[[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	1.74	2.84	-45.62	6	5	1	86	275.376	3	↓ MOL2 SDF SMILES Flexibase

49564213

Analogs

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Popular Name: 4-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-3-amino-benzamide 4-[[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	1.74	2.64	-46.13	6	5	1	86	275.376	3	↓ MOL2 SDF SMILES Flexibase

49564249

Analogs

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Popular Name: 4-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-3-amino-benzonitrile 4-[[(1R,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	2.67	6.45	-42.79	4	4	1	66	257.361	2	↓ MOL2 SDF SMILES Flexibase

49564250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-3-amino-benzonitrile 4-[[(1S,8aR)-1,2,3,5,6,7,8,8a-oc…

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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)	2.67	6.25	-42.69	4	4	1	66	257.361	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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Structural Results Found: (before additional filtering)

SQL Query Was

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