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ZINC Item

Suppliers, Protomers, & Similar Substances

3913062

Analogs

3913061

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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)	2.18	1.43	-9.8	0	5	0	55	299.326	3	↓ MOL2 SDF SMILES Flexibase

3913061

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3913062

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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)	2.18	6.71	-13.63	0	5	0	56	299.326	3	↓ MOL2 SDF SMILES Flexibase

7927710

Analogs

5166027

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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)	3.01	-4.93	-12.47	2	5	0	75	338.388	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	-4.42	-41.87	1	5	-1	77	337.38	3	↓ MOL2 SDF SMILES Flexibase

3913058

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3913057

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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)	2.77	2.84	-12.5	0	3	0	37	275.254	1	↓ MOL2 SDF SMILES Flexibase

3913057

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3913058

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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)	2.77	7.8	-14.74	0	3	0	37	275.254	1	↓ MOL2 SDF SMILES Flexibase

5403024

Analogs

34955659
34955669

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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	2.93	-13.39	2	5	0	75	306.318	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	2.95	-43.84	1	5	-1	77	305.31	3	↓ MOL2 SDF SMILES Flexibase

3913056

Analogs

100760
3913055

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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)	3.31	1.67	-6.43	0	3	0	37	291.709	1	↓ MOL2 SDF SMILES Flexibase

3913055

Analogs

3913056
100760

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-2-E	Androgen Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	2	0.61	Binding ≤ 10μM
ANDR-2-E	Androgen Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	517	0.44	Functional ≤ 10μM
Z80243-1-O	MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	517	0.44	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR_HUMAN	P10275	Androgen Receptor, Human	177	0.47	Binding ≤ 1μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	177	0.47	Binding ≤ 10μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	132	0.48	Functional ≤ 10μM
Z80243	Z80243	MDA-MB-453 (Breast Adenocarcinoma Cells)	517	0.44	Functional ≤ 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)	3.31	8.06	-10.24	0	3	0	37	291.709	1	↓ MOL2 SDF SMILES Flexibase

3913054

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3913053

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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	2.72	-9.18	0	3	0	37	271.291	1	↓ MOL2 SDF SMILES Flexibase

3913053

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3913054

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	8.64	-12.14	0	3	0	37	271.291	1	↓ MOL2 SDF SMILES Flexibase

7360986

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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)	3.55	-2.78	-10.58	1	5	0	64	335.425	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	-2.2	-44.65	0	5	-1	66	334.417	7	↓ MOL2 SDF SMILES Flexibase

3913050

Analogs

3913049

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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)	2.79	2.77	-9.73	0	3	0	37	275.254	1	↓ MOL2 SDF SMILES Flexibase

3913049

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3913050

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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)	2.79	7.72	-11.74	0	3	0	37	275.254	1	↓ MOL2 SDF SMILES Flexibase

3913048

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3913047

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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)	3.57	1.84	-8.75	0	3	0	37	287.746	1	↓ MOL2 SDF SMILES Flexibase

3913047

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3913048

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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)	3.57	8.99	-10.6	0	3	0	37	287.746	1	↓ MOL2 SDF SMILES Flexibase

3913046

Analogs

4162323
43705258
2502213

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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	-0.77	-9.46	1	4	0	57	289.718	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	6.07	-51.67	0	4	-1	60	288.71	1	↓ MOL2 SDF SMILES Flexibase

3913045

Analogs

3913046
4162323
43705258
2502213

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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	5.32	-12.2	1	4	0	58	289.718	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	6.09	-52.09	0	4	-1	60	288.71	1	↓ MOL2 SDF SMILES Flexibase

18241319

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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)	1.69	4.86	-7.94	1	4	0	58	257.289	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.69	4.9	-9.49	1	4	0	58	257.289	1	↓ MOL2 SDF SMILES Flexibase

17823335

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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)	1.69	4.93	-9.11	1	4	0	58	257.289	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.69	4.66	-8.01	1	4	0	58	257.289	1	↓ MOL2 SDF SMILES Flexibase

12567646

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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	8.14	-13.05	1	6	0	70	447.56	5	↓ MOL2 SDF SMILES Flexibase

12551999

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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	5.22	-10.17	1	5	0	65	400.294	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	5.31	-41.79	0	5	-1	67	399.286	5	↓ MOL2 SDF SMILES Flexibase

17987993

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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	7.3	-11.87	0	4	0	47	271.316	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.21	7.27	-10.43	0	4	0	47	271.316	2	↓ MOL2 SDF SMILES Flexibase

17987990

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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	7.33	-11.38	0	4	0	47	271.316	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.21	7.08	-10.55	0	4	0	47	271.316	2	↓ MOL2 SDF SMILES Flexibase

4659700

Analogs

36612951
36612952

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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)	4.97	11.7	-10.76	0	4	0	50	388.492	2	↓ MOL2 SDF SMILES Flexibase

4659698

Analogs

36612951
36612952

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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)	4.97	11.73	-10.85	0	4	0	50	388.492	2	↓ MOL2 SDF SMILES Flexibase

2170533

Analogs

31240222

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Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

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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)	5.15	-0.9	-13.18	2	4	0	54	364.489	10	↓ MOL2 SDF SMILES Flexibase

3913020

Analogs

3913021

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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	7.55	-7.19	0	4	0	47	305.761	2	↓ MOL2 SDF SMILES Flexibase

3913021

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3913020

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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	7.62	-8.43	0	4	0	47	305.761	2	↓ MOL2 SDF SMILES Flexibase

7361244

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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)	3.53	-2.49	-10.38	1	5	0	64	335.425	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	-1.91	-43.97	0	5	-1	66	334.417	7	↓ MOL2 SDF SMILES Flexibase

7927696

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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)	3.72	7.63	-11.37	0	5	0	56	349.452	8	↓ MOL2 SDF SMILES Flexibase

3913015

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3913014

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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)	3.02	8.96	-6.75	0	3	0	37	269.344	1	↓ MOL2 SDF SMILES Flexibase

3913014

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3913015

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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)	3.02	8.77	-6.83	0	3	0	37	269.344	1	↓ MOL2 SDF SMILES Flexibase

12557228

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26318611

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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)	3.09	4.33	-9.6	1	5	0	65	372.24	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	4.43	-41.12	0	5	-1	67	371.232	5	↓ MOL2 SDF SMILES Flexibase

4675602

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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)	4.32	-1.54	-12.43	2	6	0	72	397.5	8	↓ MOL2 SDF SMILES Flexibase

7927689

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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)	1.58	-8.54	-21.56	3	7	0	104	365.798	4	↓ MOL2 SDF SMILES Flexibase

944421

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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)	3.22	-5.43	-10.1	0	6	0	59	441.347	5	↓ MOL2 SDF SMILES Flexibase

4999119

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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)	2.99	-3.98	-12.78	1	7	0	83	365.407	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	-3.4	-41.95	0	7	-1	85	364.399	7	↓ MOL2 SDF SMILES Flexibase

6623278

Analogs

25146985

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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	-6.34	-13.54	2	7	0	93	332.337	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	-5.77	-39.38	1	7	-1	95	331.329	3	↓ MOL2 SDF SMILES Flexibase

5402996

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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)	2.42	-4.37	-12.51	1	5	0	66	328.393	2	↓ MOL2 SDF SMILES Flexibase

5402993

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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)	2.42	-4.07	-12.37	1	5	0	66	328.393	2	↓ MOL2 SDF SMILES Flexibase

17319627

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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)	2.49	7.85	-23.05	1	8	0	92	431.514	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	7.92	-59.72	0	8	-1	94	430.506	8	↓ MOL2 SDF SMILES Flexibase

32740484

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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)	2.00	3.48	-14.73	1	7	0	79	387.461	4	↓ MOL2 SDF SMILES Flexibase

3912982

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3912981

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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)	3.23	9.34	-7.56	0	3	0	37	289.762	1	↓ MOL2 SDF SMILES Flexibase

3912981

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3912982

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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)	3.23	9.14	-7.64	0	3	0	37	289.762	1	↓ MOL2 SDF SMILES Flexibase

7927677

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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)	1.92	-6.72	-14.78	2	8	0	102	366.443	8	↓ MOL2 SDF SMILES Flexibase

20662813

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25143226
33722402

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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)	5.42	10.42	-14.85	1	5	0	48	444.485	4	↓ MOL2 SDF SMILES Flexibase

8329182

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36617470

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Popular Name: methyl 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)	3.99	1.55	-11.07	0	5	0	65	337.162	3	↓ MOL2 SDF SMILES Flexibase

20662809

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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)	5.68	12.26	-14.93	1	5	0	48	466.56	4	↓ MOL2 SDF SMILES Flexibase

20662801

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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)	5.88	10.85	-17.99	1	4	0	51	422.406	5	↓ MOL2 SDF SMILES Flexibase

6549848

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Popular Name: methyl 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)	2.80	2.38	-12.52	0	7	0	83	394.214	3	↓ MOL2 SDF SMILES Flexibase

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page.format = targets
page.num = 1
catalog.name = mcule-v
filter.purchasability = purchasable

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SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.short_name LIKE 'mcule-v' AND ci.sub_id_fk IN (SELECT ci.sub_id_fk AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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        "catalog.name": "mcule-v"        

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