ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

357

Analogs

4213470

Draw Identity 99% 90% 80% 70%

Popular Name: 1-((2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methyl)guanidine sulfate(2:1) 1-((2,3-Dihydrobenzo[b][1,4]diox…

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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)	0.32	3.03	-35.82	5	5	1	82	208.241	3	↓ MOL2 SDF SMILES Flexibase

385

Analogs

3995466

Draw Identity 99% 90% 80% 70%

Popular Name: oxan oxan

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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)	1.80	7.72	-32.39	1	4	1	38	245.302	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	7.42	-9.39	0	4	0	36	244.294	3	↓ MOL2 SDF SMILES Flexibase

631

Analogs

1019594

Draw Identity 99% 90% 80% 70%

Popular Name: PIPEROXAN PIPEROXAN

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	95	0.58	Binding ≤ 10μM
ADA2B-3-E	Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	95	0.58	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	95	0.58	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	720	0.51	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104304	Z104304	Adrenergic Receptor Alpha-1	720	0.51	Binding ≤ 1μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	140	0.56	Binding ≤ 1μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	140	0.56	Binding ≤ 1μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	140	0.56	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	720	0.51	Binding ≤ 10μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	140	0.56	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	140	0.56	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	140	0.56	Binding ≤ 10μM

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)	2.40	7.75	-36.22	1	3	1	23	234.319	2	↓ MOL2 SDF SMILES Flexibase

674

Analogs

4214222
46090480
46090481
51688168
51688169

Draw Identity 99% 90% 80% 70%

Popular Name: 1,4-Benzodioxan, 2-(diethylaminomethyl)-; 1,4-Benzodioxan-2-methylamine, N,N-diethyl-; 1,4-Benzodioxin-2-methanamine, N,N-diethyl-2,3-dihydro-; 883 F; BRN 0190980; Diethylaminomethyl-2-benzodioxan; Fourneau 883; LS-34453; N,N-Diethyl-2,3-dihydro-1,4-benzo 1,4-Benzodioxan, 2-(diethylamino…

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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)	2.24	1.42	-34.86	1	3	1	22	222.308	4	↓ MOL2 SDF SMILES Flexibase

39763703

Analogs

39763705
39763707
39763708

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(4-cyanophenyl)-2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propyl]amino]propanami (2S)-N-(4-cyanophenyl)-2-[[(1S)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	8.34	-49.71	3	6	1	88	380.468	6	↓ MOL2 SDF SMILES Flexibase

39763705

Analogs

39763707
39763708
39763703

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(4-cyanophenyl)-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propyl]amino]propanami (2S)-N-(4-cyanophenyl)-2-[[(1R)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	8.57	-48.78	3	6	1	88	380.468	6	↓ MOL2 SDF SMILES Flexibase

39763707

Analogs

39763708
39763703
39763705

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(4-cyanophenyl)-2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propyl]amino]propanami (2R)-N-(4-cyanophenyl)-2-[[(1S)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	8.6	-48.37	3	6	1	88	380.468	6	↓ MOL2 SDF SMILES Flexibase

39763708

Analogs

39763703
39763705
39763707

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(4-cyanophenyl)-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propyl]amino]propanami (2R)-N-(4-cyanophenyl)-2-[[(1R)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	8.31	-49.9	3	6	1	88	380.468	6	↓ MOL2 SDF SMILES Flexibase

43608536

Analogs

43608539
43608542
43608545

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(2-furyl)methyl]propan-1-amine N-[(R)-[(3R)-2,3-dihydro-1,4-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)	2.96	7.13	-40.49	2	4	1	48	274.34	5	↓ MOL2 SDF SMILES Flexibase

43608539

Analogs

43608542
43608545
43608536

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(2-furyl)methyl]propan-1-amine N-[(S)-[(3R)-2,3-dihydro-1,4-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)	2.96	6.93	-41.66	2	4	1	48	274.34	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	5.67	-8.07	1	4	0	44	273.332	5	↓ MOL2 SDF SMILES Flexibase

43608542

Analogs

43608545
43608536
43608539

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(2-furyl)methyl]propan-1-amine N-[(R)-[(3S)-2,3-dihydro-1,4-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)	2.96	6.94	-41.64	2	4	1	48	274.34	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	5.75	-6.87	1	4	0	44	273.332	5	↓ MOL2 SDF SMILES Flexibase

43608545

Analogs

43608536
43608539
43608542

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(2-furyl)methyl]propan-1-amine N-[(S)-[(3S)-2,3-dihydro-1,4-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)	2.96	7.16	-40.77	2	4	1	48	274.34	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	5.89	-8.18	1	4	0	44	273.332	5	↓ MOL2 SDF SMILES Flexibase

5562897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(chloroBLAHyl)methyleneamino]-2-phenyl-cyclopropane-1-carboxamide N-[(chloroBLAHyl)methyleneamino]…

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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)	4.03	-1.98	-21.13	1	6	0	72	407.857	4	↓ MOL2 SDF SMILES Flexibase

5778786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbamoylmethyl 2,5-dioxabicyclo[4.4.0]deca-7,9,…

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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)	2.57	1.32	-19.84	1	9	0	119	384.344	7	↓ MOL2 SDF SMILES Flexibase

5778907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trie 2-[[5-(3,4-dimethylphenyl)-1,3,4…

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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)	4.01	-1.63	-12.22	0	6	0	74	382.441	5	↓ MOL2 SDF SMILES Flexibase

5778928

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-oxo-ethyl] [2-(2,5-dioxabicyclo[4.4.0]deca-…

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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	2.88	-18.79	0	8	0	107	369.329	7	↓ MOL2 SDF SMILES Flexibase

43609169

Analogs

43609172
51726262
51726263

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(5-methyl-2-furyl)methanone [(3S)-2,3-dihydro-1,4-benzodioxi…

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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)	2.08	7.18	-9.69	0	4	0	49	244.246	2	↓ MOL2 SDF SMILES Flexibase

43609172

Analogs

51726262
51726263
43609169

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(5-methyl-2-furyl)methanone [(3R)-2,3-dihydro-1,4-benzodioxi…

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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)	2.08	7.14	-9.69	0	4	0	49	244.246	2	↓ MOL2 SDF SMILES Flexibase

5779500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-oxo-ethyl] [2-(2,5-dioxabicyclo[4.4.0]deca-…

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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)	2.81	3.16	-16.56	0	8	0	89	414.41	9	↓ MOL2 SDF SMILES Flexibase

5779821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbamoylmethyl 2,5-dioxabicyclo[4.4.0]deca-7,9,…

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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)	3.64	11.86	-16.02	1	6	0	74	417.461	8	↓ MOL2 SDF SMILES Flexibase

5780065

Analogs

5780066

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-[(1-oxido-2-pyridyl)sulfanyl]propanamide N-(2,5-dioxabicyclo[4.4.0]deca-7…

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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)	0.90	-1.34	-23.51	1	6	0	73	332.381	4	↓ MOL2 SDF SMILES Flexibase

5780066

Analogs

5780065

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-[(1-oxido-2-pyridyl)sulfanyl]propanamide N-(2,5-dioxabicyclo[4.4.0]deca-7…

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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)	0.90	-1.34	-25.9	1	6	0	73	332.381	4	↓ MOL2 SDF SMILES Flexibase

5780239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbamoylmethyl 2,5-dioxabicyclo[4.4.0]deca-7,9,…

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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	0.03	-15.48	1	6	0	73	409.463	7	↓ MOL2 SDF SMILES Flexibase

5780500

Analogs

5780501

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-chlorobenzothiazol-2-yl)sulfanyl-N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)propanamide 2-(5-chlorobenzothiazol-2-yl)sul…

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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)	4.42	-2.76	-10.58	1	5	0	60	406.916	4	↓ MOL2 SDF SMILES Flexibase

5780501

Analogs

5780500

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-chlorobenzothiazol-2-yl)sulfanyl-N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)propanamide 2-(5-chlorobenzothiazol-2-yl)sul…

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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)	4.42	-2.76	-12.82	1	5	0	60	406.916	4	↓ MOL2 SDF SMILES Flexibase

43609495

Analogs

43609497

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(2,5-dimethyl-3-furyl)methanone [(3S)-2,3-dihydro-1,4-benzodioxi…

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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)	1.99	7.81	-9.47	0	4	0	49	258.273	2	↓ MOL2 SDF SMILES Flexibase

43609497

Analogs

43609495

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(2,5-dimethyl-3-furyl)methanone [(3R)-2,3-dihydro-1,4-benzodioxi…

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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)	1.99	7.83	-9.42	0	4	0	49	258.273	2	↓ MOL2 SDF SMILES Flexibase

5780903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-oxo-ethyl] [2-(2,5-dioxabicyclo[4.4.0]deca-…

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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)	2.75	2.97	-13.71	0	5	0	61	330.311	6	↓ MOL2 SDF SMILES Flexibase

5781271

Analogs

5781274

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-ethyl-2-methyl-propylidene)amino-7,10-dioxabicyclo[4.4.0]deca-2,4,11-triene-8-carboxamide N-(1-ethyl-2-methyl-propylidene)…

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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)	2.47	0.35	-14.64	1	5	0	59	276.336	4	↓ MOL2 SDF SMILES Flexibase

5781274

Analogs

5781271

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Popular Name: N-(1-ethyl-2-methyl-propylidene)amino-7,10-dioxabicyclo[4.4.0]deca-2,4,11-triene-8-carboxamide N-(1-ethyl-2-methyl-propylidene)…

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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)	2.47	0.33	-14.63	1	5	0	59	276.336	4	↓ MOL2 SDF SMILES Flexibase

43767121

Analogs

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Popular Name: (6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (6-bromo-2,3-dihydro-1,4-benzodi…

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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)	3.36	8.32	-15.13	1	7	0	83	448.269	6	↓ MOL2 SDF SMILES Flexibase

6051587

Analogs

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Popular Name: 2-chloro-N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-3-ylmethyl)-4-nitro-aniline 2-chloro-N-(2,5-dioxabicyclo[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)	3.50	-0.64	-11.54	1	6	0	76	320.732	4	↓ MOL2 SDF SMILES Flexibase

6051588

Analogs

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Popular Name: 2-chloro-N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-3-ylmethyl)-4-nitro-aniline 2-chloro-N-(2,5-dioxabicyclo[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)	3.50	-0.68	-11.55	1	6	0	76	320.732	4	↓ MOL2 SDF SMILES Flexibase

6541105

Analogs

6541108

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Popular Name: N-[4-(3-fluoro-4-methoxy-phenyl)thiazol-2-yl]-7,10-dioxabicyclo[4.4.0]deca-2,4,11-triene-8-carboxami N-[4-(3-fluoro-4-methoxy-phenyl)…

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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)	3.14	8	-14.54	1	6	0	70	386.404	4	↓ MOL2 SDF SMILES Flexibase

6541108

Analogs

6541105

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(3-fluoro-4-methoxy-phenyl)thiazol-2-yl]-7,10-dioxabicyclo[4.4.0]deca-2,4,11-triene-8-carboxami N-[4-(3-fluoro-4-methoxy-phenyl)…

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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)	3.14	8	-14.56	1	6	0	70	386.404	4	↓ MOL2 SDF SMILES Flexibase

43767214

Analogs

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Popular Name: [4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone [4-(2,3-dihydro-1,4-benzodioxin-…

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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)	1.80	4.7	-9.75	0	7	0	68	374.466	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	6.86	-55.12	1	7	1	69	375.474	4	↓ MOL2 SDF SMILES Flexibase

43767219

Analogs

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Popular Name: 2-[4-[(2R,3R)-3-methyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]piperazin-1-yl]-1-(1-piperidyl)ethano 2-[4-[(2R,3R)-3-methyl-2,3-dihyd…

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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)	1.32	7.31	-20.79	0	7	0	62	387.48	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	9.45	-60.05	1	7	1	64	388.488	3	↓ MOL2 SDF SMILES Flexibase

43767220

Analogs

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Popular Name: 2-[4-[(2R,3S)-3-methyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]piperazin-1-yl]-1-(1-piperidyl)ethano 2-[4-[(2R,3S)-3-methyl-2,3-dihyd…

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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)	1.32	7.41	-17.68	0	7	0	62	387.48	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	9.56	-57.86	1	7	1	64	388.488	3	↓ MOL2 SDF SMILES Flexibase

43767221

Analogs

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Popular Name: 2-[4-[(2S,3R)-3-methyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]piperazin-1-yl]-1-(1-piperidyl)ethano 2-[4-[(2S,3R)-3-methyl-2,3-dihyd…

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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)	1.32	7.34	-17	0	7	0	62	387.48	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	9.48	-55.95	1	7	1	64	388.488	3	↓ MOL2 SDF SMILES Flexibase

43767222

Analogs

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Popular Name: 2-[4-[(2S,3S)-3-methyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]piperazin-1-yl]-1-(1-piperidyl)ethano 2-[4-[(2S,3S)-3-methyl-2,3-dihyd…

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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)	1.32	7.11	-20.61	0	7	0	62	387.48	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	9.26	-59.41	1	7	1	64	388.488	3	↓ MOL2 SDF SMILES Flexibase

6728045

Analogs

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Popular Name: N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylmethyl)-N-isobutyl-2,5-dimethyl-pyrazole-3-carboxami N-(2,5-dioxabicyclo[4.4.0]deca-7…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.31	1.37	-14.65	0	6	0	56	343.427	5	↓ MOL2 SDF SMILES Flexibase

6728146

Analogs

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Popular Name: 9-methyl-N-(4-methyl-2-pyridyl)-7,10-dioxabicyclo[4.4.0]deca-2,4,11-triene-8-carboxamide 9-methyl-N-(4-methyl-2-pyridyl)-…

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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)	2.13	0.44	-18.54	1	5	0	60	284.315	2	↓ MOL2 SDF SMILES Flexibase

6728147

Analogs

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Popular Name: 9-methyl-N-(4-methyl-2-pyridyl)-7,10-dioxabicyclo[4.4.0]deca-2,4,11-triene-8-carboxamide 9-methyl-N-(4-methyl-2-pyridyl)-…

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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)	2.13	0.56	-16.14	1	5	0	60	284.315	2	↓ MOL2 SDF SMILES Flexibase

6728149

Analogs

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Popular Name: 9-methyl-N-(4-methyl-2-pyridyl)-7,10-dioxabicyclo[4.4.0]deca-2,4,11-triene-8-carboxamide 9-methyl-N-(4-methyl-2-pyridyl)-…

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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)	2.13	0.52	-16.06	1	5	0	60	284.315	2	↓ MOL2 SDF SMILES Flexibase

6728152

Analogs

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Popular Name: 9-methyl-N-(4-methyl-2-pyridyl)-7,10-dioxabicyclo[4.4.0]deca-2,4,11-triene-8-carboxamide 9-methyl-N-(4-methyl-2-pyridyl)-…

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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)	2.13	0.55	-18.56	1	5	0	60	284.315	2	↓ MOL2 SDF SMILES Flexibase

6728202

Analogs

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Popular Name: N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylmethyl)-1,5-dimethyl-N-tetralin-1-yl-pyrazole-3-carb N-(2,5-dioxabicyclo[4.4.0]deca-7…

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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)	3.56	1.82	-15.72	0	6	0	56	417.509	4	↓ MOL2 SDF SMILES Flexibase

6728204

Analogs

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Popular Name: N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylmethyl)-1,5-dimethyl-N-tetralin-1-yl-pyrazole-3-carb N-(2,5-dioxabicyclo[4.4.0]deca-7…

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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)	3.56	2.06	-14.44	0	6	0	56	417.509	4	↓ MOL2 SDF SMILES Flexibase

6728211

Analogs

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Popular Name: N-(benzo[1,3]dioxol-4-ylmethyl)-N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-3-ylmethyl)cycloheptanec N-(benzo[1,3]dioxol-4-ylmethyl)-…

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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	0.21	-15.19	0	6	0	57	423.509	5	↓ MOL2 SDF SMILES Flexibase

6728212

Analogs

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Popular Name: N-(benzo[1,3]dioxol-4-ylmethyl)-N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-3-ylmethyl)cycloheptanec N-(benzo[1,3]dioxol-4-ylmethyl)-…

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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	0.75	-15.91	0	6	0	57	423.509	5	↓ MOL2 SDF SMILES Flexibase

6728281

Analogs

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Popular Name: N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylmethyl)-N-phenethyl-thiadiazole-4-carboxamide N-(2,5-dioxabicyclo[4.4.0]deca-7…

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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)	2.92	0.22	-12.04	0	6	0	64	381.457	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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