ZINC 12

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ZINC Item

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20118605

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-6-(3-phenylpropyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]propan-1-one 1-[(4aR,8aS)-6-(3-phenylpropyl)-…

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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	11.84	-45.42	1	3	1	25	315.481	5	↓ MOL2 SDF SMILES Flexibase

11813015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-1-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-pheno 1-[(4aR,8aS)-1-[2-(4-fluoropheny…

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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)	3.83	1.17	-15.3	0	5	0	50	424.516	6	↓ MOL2 SDF SMILES Flexibase

11813183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-[(4aR,8aS)-6-[2-(2-thienyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(2,5-d (E)-1-[(4aR,8aS)-6-[2-(2-thienyl…

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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)	4.04	1.69	-17.32	0	4	0	41	430.52	4	↓ MOL2 SDF SMILES Flexibase

11814042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-1-[2-(2,3,4-trifluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]- 1-[(4aR,8aS)-1-[2-(2,3,4-trifluo…

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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)	4.01	2.6	-19.5	0	5	0	50	460.496	6	↓ MOL2 SDF SMILES Flexibase

11814074

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin 1-[(4aR,8aS)-1-[1-(4-chloropheny…

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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)	5.22	1.01	-15.27	0	4	0	41	465.037	6	↓ MOL2 SDF SMILES Flexibase

11814569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-1-[2-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)acetyl]-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydro- (4aR,8aS)-1-[2-(3,5-dimethyl-1-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)	1.86	-3.28	-20.15	0	8	0	79	459.616	5	↓ MOL2 SDF SMILES Flexibase

11839095

Analogs

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Popular Name: [(4aR,8aS)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-[1-(4-chlorophenyl)cy [(4aR,8aS)-6-methylsulfonyl-2,3,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.98	-3.65	-16.53	0	5	0	58	410.967	3	↓ MOL2 SDF SMILES Flexibase

11973237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[2-[(4aR,8aR)-6-cinnamyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-oxo-ethyl]phenyl] 1-[4-[2-[(4aR,8aR)-6-cinnamyl-2,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.01	-1.69	-50.6	2	6	1	57	459.614	6	↓ MOL2 SDF SMILES Flexibase

11975366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aR)-1-(cyclohexene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-meth 1-[(4aR,8aR)-1-(cyclohexene-1-ca…

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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)	3.83	-0.04	-14.55	0	5	0	50	396.531	4	↓ MOL2 SDF SMILES Flexibase

11981639

Analogs

34971964

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aR)-6-cinnamyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(2,4-dimethoxyphenyl)methan [(4aR,8aR)-6-cinnamyl-2,3,4,4a,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)	4.77	1.33	-43.28	1	5	1	43	421.561	6	↓ MOL2 SDF SMILES Flexibase

11997938

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aR)-6-cinnamyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(2-thienyl)propan-1-one 1-[(4aR,8aR)-6-cinnamyl-2,3,4,4a…

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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)	4.91	0.77	-41.06	1	3	1	25	395.592	6	↓ MOL2 SDF SMILES Flexibase

11997992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-6-(cyclopropanecarbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-phenyl 1-[(4aR,8aS)-6-(cyclopropanecarb…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.38	0.86	-15.21	0	4	0	41	402.538	4	↓ MOL2 SDF SMILES Flexibase

11998312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-1-(3,5-dimethylisoxazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl] 1-[(4aR,8aS)-1-(3,5-dimethylisox…

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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	2.08	-15.89	0	6	0	67	409.53	5	↓ MOL2 SDF SMILES Flexibase

11998541

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-[(4aR,8aS)-6-(tetrahydropyran-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3 (E)-1-[(4aR,8aS)-6-(tetrahydropy…

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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	-0.68	-17.54	0	5	0	50	416.949	3	↓ MOL2 SDF SMILES Flexibase

11999599

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-1-(5-methyl-1,3-diphenyl-pyrazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyri 1-[(4aR,8aS)-1-(5-methyl-1,3-dip…

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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)	2.68	1.58	-20.81	0	7	0	68	472.589	5	↓ MOL2 SDF SMILES Flexibase

11999806

Analogs

11999807

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aS)-1-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methyl-propyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthy [(4aR,8aS)-1-[(2R)-3-(1,3-benzod…

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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	1.59	-54.34	1	6	1	56	411.522	5	↓ MOL2 SDF SMILES Flexibase

11999807

Analogs

11999806

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aS)-1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methyl-propyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthy [(4aR,8aS)-1-[(2S)-3-(1,3-benzod…

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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	1.67	-55.32	1	6	1	56	411.522	5	↓ MOL2 SDF SMILES Flexibase

12000233

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aR)-1-(5-ethyl-2-methyl-pyrazole-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6 1-[(4aR,8aR)-1-(5-ethyl-2-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)	2.91	0.29	-15.84	0	7	0	68	424.545	5	↓ MOL2 SDF SMILES Flexibase

12004247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-N,N-dimethyl-1-(2,3,6-trifluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-su (4aR,8aS)-N,N-dimethyl-1-(2,3,6-…

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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)	1.55	-1.98	-15.11	0	6	0	61	405.442	3	↓ MOL2 SDF SMILES Flexibase

12034263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aR,8aS)-6-(4-phenylbutanoyl)2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-2H-phthal 4-[(4aR,8aS)-6-(4-phenylbutanoyl…

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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)	3.69	-2.17	-15.64	1	7	0	86	458.562	5	↓ MOL2 SDF SMILES Flexibase

12034327

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-[(4aR,8aR)-6-(pyridine-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(2-chl (E)-1-[(4aR,8aR)-6-(pyridine-4-c…

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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)	2.66	-0.68	-16.16	0	5	0	54	409.917	3	↓ MOL2 SDF SMILES Flexibase

12034916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-1-(2,7,8-trimethylquinoline-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6- 1-[(4aR,8aS)-1-(2,7,8-trimethylq…

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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)	4.58	0.09	-16.09	0	6	0	63	485.628	5	↓ MOL2 SDF SMILES Flexibase

12035218

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-1-(5-methyl-1,3-diphenyl-pyrazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyri 1-[(4aR,8aS)-1-(5-methyl-1,3-dip…

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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)	2.73	1.81	-18.36	0	6	0	58	442.563	3	↓ MOL2 SDF SMILES Flexibase

12035642

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4aR,8aS)-6-phenethyl2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-2-methyl-phthalazi 4-[(4aR,8aS)-6-phenethyl2,3,4,4a…

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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)	3.65	0.85	-50.57	1	6	1	60	431.56	4	↓ MOL2 SDF SMILES Flexibase

12035907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aR,8aR)-6-(2-thienylmethyl)2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-5,6,7,8-te 3-[(4aR,8aR)-6-(2-thienylmethyl)…

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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)	2.89	-2.23	-42.66	2	5	1	58	412.579	3	↓ MOL2 SDF SMILES Flexibase

12036139

Analogs

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Popular Name: 1-[(4aR,8aS)-6-(furan-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-phenyl-ethane 1-[(4aR,8aS)-6-(furan-2-carbonyl…

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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)	2.02	0.8	-13.98	0	6	0	71	366.417	3	↓ MOL2 SDF SMILES Flexibase

12037335

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aR)-1-(5-phenoxyfuran-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-m 1-[(4aR,8aR)-1-(5-phenoxyfuran-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.57	1.41	-14.78	0	7	0	72	474.557	6	↓ MOL2 SDF SMILES Flexibase

12037619

Analogs

12037624

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]- (2R)-1-[(4aR,8aS)-6-[4-(trifluor…

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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)	3.61	2.72	-15.59	0	5	0	50	460.496	5	↓ MOL2 SDF SMILES Flexibase

12037624

Analogs

12037619

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]- (2S)-1-[(4aR,8aS)-6-[4-(trifluor…

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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)	3.61	2.78	-14.65	0	5	0	50	460.496	5	↓ MOL2 SDF SMILES Flexibase

12037800

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aR)-6-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(2,5-dimethylpyra [(4aR,8aR)-6-(3-methoxybenzoyl)-…

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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)	1.80	-0.2	-17.66	0	7	0	68	396.491	3	↓ MOL2 SDF SMILES Flexibase

12037845

Analogs

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Popular Name: 1-[5-[(4aR,8aR)-6-[(E)-3-(2-thienyl)prop-2-enoyl]2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-car 1-[5-[(4aR,8aR)-6-[(E)-3-(2-thie…

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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)	2.86	-2.75	-23.41	1	7	0	73	478.618	4	↓ MOL2 SDF SMILES Flexibase

12039613

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-N,N-dimethyl-1-[4-(2-thienyl)butanoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sul (4aR,8aS)-N,N-dimethyl-1-[4-(2-t…

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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)	2.21	-4.66	-17.08	0	6	0	61	399.582	6	↓ MOL2 SDF SMILES Flexibase

12040035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]butan- 1-[(4aR,8aS)-6-[4-(trifluorometh…

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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)	3.48	2.54	-11.54	0	4	0	41	382.426	4	↓ MOL2 SDF SMILES Flexibase

12040103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aS)-6-(cyclopropanecarbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(4,5,6,7-tetr [(4aR,8aS)-6-(cyclopropanecarbon…

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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)	2.78	-1.03	-13.15	0	4	0	41	372.534	2	↓ MOL2 SDF SMILES Flexibase

12040921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-6-[2-(4-methoxyphenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-m 1-[(4aR,8aS)-6-[2-(4-methoxyphen…

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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)	3.90	1.19	-19.69	0	6	0	59	436.552	6	↓ MOL2 SDF SMILES Flexibase

12040977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-1-(2-thienylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-phenoxy-propan 1-[(4aR,8aS)-1-(2-thienylmethyl)…

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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	0.22	-46.06	1	4	1	34	385.553	6	↓ MOL2 SDF SMILES Flexibase

12041066

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-1-(3,5-difluorobenzoyl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-sulfo (4aR,8aS)-1-(3,5-difluorobenzoyl…

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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)	1.46	-2.75	-13.17	0	6	0	61	387.452	3	↓ MOL2 SDF SMILES Flexibase

12042231

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-1-(5-ethyl-2-methyl-pyrazole-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6 1-[(4aR,8aS)-1-(5-ethyl-2-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)	3.05	0.3	-14.01	0	7	0	68	424.545	6	↓ MOL2 SDF SMILES Flexibase

12209024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-[(4aR,8aR)-1-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(2-thieny (E)-1-[(4aR,8aR)-1-(3-methoxyben…

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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)	3.25	-0.63	-15.45	0	5	0	50	410.539	4	↓ MOL2 SDF SMILES Flexibase

12209908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-6-(5-acetylthiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-( 1-[(4aR,8aS)-6-(5-acetylthiophen…

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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)	3.42	0.64	-19.68	0	5	0	58	462.974	4	↓ MOL2 SDF SMILES Flexibase

12212541

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-[5-(met [(4aR,8aS)-6-[4-(trifluoromethyl…

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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)	3.21	2.32	-12.3	0	6	0	63	450.457	5	↓ MOL2 SDF SMILES Flexibase

12217155

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-1-[2-(3,5-difluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-p 1-[(4aR,8aS)-1-[2-(3,5-difluorop…

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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)	3.92	1.91	-15.29	0	5	0	50	442.506	6	↓ MOL2 SDF SMILES Flexibase

12217174

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-N,N-dimethyl-1-(3,4,5-trifluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-su (4aR,8aS)-N,N-dimethyl-1-(3,4,5-…

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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)	1.55	-2.24	-14.38	0	6	0	61	405.442	3	↓ MOL2 SDF SMILES Flexibase

12217278

Analogs

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Popular Name: 1-[(4aR,8aS)-1-[[(1S,5R)-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methyl]-2,3,4,4a,5,7,8,8a-octahydr 1-[(4aR,8aS)-1-[[(1S,5R)-7,7-dim…

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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)	5.01	2.07	-48	1	3	1	25	393.595	4	↓ MOL2 SDF SMILES Flexibase

12217703

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-6-(3-phenoxypropanoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-methyl-pent 1-[(4aR,8aS)-6-(3-phenoxypropano…

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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)	3.78	0.74	-12.52	0	5	0	50	386.536	7	↓ MOL2 SDF SMILES Flexibase

12217891

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-6-phenethyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(2-thienyl)propan-1-on 1-[(4aR,8aS)-6-phenethyl-2,3,4,4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.36	0.51	-36.56	1	3	1	25	383.581	6	↓ MOL2 SDF SMILES Flexibase

12217973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aS)-N,N-dimethyl-1-(4-methylsulfanylbenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-s (4aR,8aS)-N,N-dimethyl-1-(4-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)	1.64	-4.63	-12.75	0	6	0	61	397.566	4	↓ MOL2 SDF SMILES Flexibase

12217974

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-1-[2-(2,5-difluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-p 1-[(4aR,8aS)-1-[2-(2,5-difluorop…

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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)	3.92	1.88	-14.86	0	5	0	50	442.506	6	↓ MOL2 SDF SMILES Flexibase

12218473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-1-[4-(2-fluorophenyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-meth 1-[(4aR,8aS)-1-[4-(2-fluoropheny…

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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)	3.04	1.25	-16.23	0	5	0	50	410.489	4	↓ MOL2 SDF SMILES Flexibase

12218817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4aR,8aS)-1-(1-methylpyrazole-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-4-ph 1-[(4aR,8aS)-1-(1-methylpyrazole…

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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)	2.90	0.84	-16.84	0	6	0	58	394.519	5	↓ MOL2 SDF SMILES Flexibase

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