ZINC 12

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
Mid Mid (pH 6-8)	1.59	5.79	-89.07	1	7	-2	127	342.303	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.01	4.25	-18.97	2	7	0	118	344.319	2	↓ MOL2 SDF SMILES Flexibase

12405087

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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

95919217

Analogs

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Popular Name: Trilobatin Trilobatin

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Vendors

AK Scientific
- W2675

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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)	0.87	-6.51	-16.24	7	10	0	177	436.413	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	-5.79	-48.75	6	10	-1	180	435.405	7	↓ MOL2 SDF SMILES Flexibase

38955119

Analogs

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Popular Name: Reneilmol Reneilmol

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Vendors

AK Scientific
- W2181

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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	1.03	-4.57	3	3	0	61	256.386	1	↓ MOL2 SDF SMILES Flexibase

26977303

Analogs

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AK Scientific
- W2031
BioSynth
- W-203380

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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)	0.80	-3.2	-66.81	4	9	-1	149	407.395	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	-4.11	-21.84	5	9	0	146	408.403	5	↓ MOL2 SDF SMILES Flexibase

4073978

Analogs

4228285
4228286
4228287
4228288
5188397

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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)	8.52	15.89	-3.82	0	1	0	17	412.702	6	↓ MOL2 SDF SMILES Flexibase

61996991

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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

6494587

Analogs

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Aldrich CPR
- PH002659|ALDRICH

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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)	1.57	9.72	-151.11	0	6	-2	90	360.369	2	↓ MOL2 SDF SMILES Flexibase

403591

Analogs

518119
3644791
20806886
713

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Popular Name: SECURININE SECURININE

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And 22 More

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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)	1.98	7.36	-44.73	1	3	1	31	218.276	0	↓ MOL2 SDF SMILES Flexibase

4104912

Analogs

338360

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Popular Name: methyl methyl

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Ambinter
- Amb2614103

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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)	3.07	0.41	-46.74	2	4	1	42	337.443	2	↓ MOL2 SDF SMILES Flexibase

895099

Analogs

164935

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Popular Name: L-Valine L-Valine

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And 89 More

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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)	-1.91	-1.67	-41.78	3	3	0	67	117.148	2	↓ MOL2 SDF SMILES Flexibase

13558221

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.60	13.52	-55.8	0	3	-1	57	453.687	1	↓ MOL2 SDF SMILES Flexibase

6066951

Analogs

8829465

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Popular Name: UNCARINE D UNCARINE D

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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	0.93	-39.01	2	6	1	69	369.441	2	↓ MOL2 SDF SMILES Flexibase

8829465

Analogs

1607834
4995165

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Popular Name: UNCARINE C UNCARINE 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)	2.18	8	-48.83	2	6	1	69	369.441	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	5.88	-11.23	1	6	0	68	368.433	2	↓ MOL2 SDF SMILES Flexibase

13660061

Analogs

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AnalytiCon Discovery NP
- NP-013681
NCI Plated 2007
- 601678

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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	8.17	-48.8	2	6	1	69	369.441	2	↓ MOL2 SDF SMILES Flexibase

266964

Analogs

2234

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Popular Name: L-Tyrosine L-Tyrosine

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And 112 More

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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)	-1.71	1.17	-36.43	4	4	0	88	181.191	3	↓ MOL2 SDF SMILES Flexibase

49126285

Analogs

38801270

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AK Scientific
- W2480

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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)	7.05	16.25	-52.85	0	3	-1	57	451.671	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.05	14.24	-9.74	1	3	0	54	452.679	5	↓ MOL2 SDF SMILES Flexibase

73032

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And 33 More

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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)	1.51	5.75	-45.52	0	5	-1	68	239.247	6	↓ MOL2 SDF SMILES Flexibase

57171

Analogs

5183726
5906578

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And 24 More

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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)	1.36	3.95	-55.42	0	5	-1	68	237.231	5	↓ MOL2 SDF SMILES Flexibase

12416699

Analogs

4975504

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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)	2.54	2.77	-42.72	1	6	1	58	336.408	6	↓ MOL2 SDF SMILES Flexibase

388242

Analogs

3201102
12153840

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And 36 More

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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)	1.56	3.42	-55.86	0	5	-1	68	211.193	4	↓ MOL2 SDF SMILES Flexibase

18169010

Analogs

12428336

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Popular Name: Neopterin Neopterin

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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	-6.96	-26.59	6	9	0	158	253.218	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.01	-8.09	-55.75	5	9	-1	161	252.21	3	↓ MOL2 SDF SMILES Flexibase

6613627

Analogs

6613653
14658010

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Ark Pharm Building Blocks
- AK-57381

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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)	-2.11	-8.68	-45.9	5	4	1	77	134.155	0	↓ MOL2 SDF SMILES Flexibase

19320272

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And 6 More

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.54	6.96	-30.39	1	3	1	11	256.458	9	↓ MOL2 SDF SMILES Flexibase

895103

Analogs

2389623

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Popular Name: L-Threonine L-Threonine

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And 80 More

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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)	-3.30	-2.11	-39.77	4	4	0	88	119.12	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.30	-2.39	-45.14	3	4	-1	86	118.112	2	↓ MOL2 SDF SMILES Flexibase

901060

Analogs

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Popular Name: D-threonate D-threonate

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And 5 More

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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)	-2.36	-6.42	-48.41	3	5	-1	100	135.095	3	↓ MOL2 SDF SMILES Flexibase

3947618

Analogs

1704333
898659
898438
1569328

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None

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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	6.96	-49.85	2	5	1	52	342.415	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	4.61	-10.4	1	5	0	51	341.407	3	↓ MOL2 SDF SMILES Flexibase

1702514

Analogs

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Popular Name: TASPINE TASPINE

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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	4.37	-47.92	1	7	1	83	370.381	5	↓ MOL2 SDF SMILES Flexibase

403588

Analogs

733

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Popular Name: Synephrine Synephrine

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And 77 More

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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)	0.43	-0.72	-42.44	4	3	1	57	168.216	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	-2.17	-5.01	3	3	0	52	167.208	3	↓ MOL2 SDF SMILES Flexibase

8652493

Analogs

31157228
1531868

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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)	0.46	-5.19	-52.99	5	5	1	86	265.333	7	↓ MOL2 SDF SMILES Flexibase

338275

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And 71 More

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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)	1.19	2.2	-46.94	1	4	-1	70	167.14	2	↓ MOL2 SDF SMILES Flexibase

899870

Analogs

5784598

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Popular Name: ROSMARINIC ACID ROSMARINIC ACID

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And 11 More

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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)	1.63	2.27	-57.65	4	8	-1	147	359.31	7	↓ MOL2 SDF SMILES Flexibase

13246

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And 60 More

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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)	0.88	0.14	-48.46	2	4	-1	81	153.113	1	↓ MOL2 SDF SMILES Flexibase

388090

Analogs

32007388
32007389
32007391
32007392
32007394

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And 46 More

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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)	0.72	3.25	-44.91	1	3	-1	60	165.168	3	↓ MOL2 SDF SMILES Flexibase

332752

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And 77 More

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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)	1.37	2.22	-47.43	1	3	-1	60	137.114	1	↓ MOL2 SDF SMILES Flexibase

58258

Analogs

44201201
44201202

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Popular Name: Ferulic acid Ferulic acid

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And 89 More

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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)	1.25	3.5	-48.23	1	4	-1	70	193.178	3	↓ MOL2 SDF SMILES Flexibase

156386

Analogs

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Popular Name: Syringic acid Syringic acid

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And 40 More

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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)	1.20	2.08	-45.99	1	5	-1	79	197.166	3	↓ MOL2 SDF SMILES Flexibase

31166156

Analogs

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None

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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	-7.12	-62.3	5	11	-1	189	424.429	7	↓ MOL2 SDF SMILES Flexibase

895034

Analogs

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Popular Name: L-Serine L-Serine

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And 91 More

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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)	-3.67	-3.07	-34.14	4	4	0	88	105.093	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.67	-3.4	-42.43	3	4	-1	86	104.085	2	↓ MOL2 SDF SMILES Flexibase

4098599

Analogs

5707473
16082001
36378573
3983924
2243056

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Popular Name: Allosedamine Allosedamine

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Vendors

Specs Natural Products
- AE-641/05563024

Activity (Go SEA)

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)	2.32	-0.53	-34.8	2	2	1	24	220.336	3	↓ MOL2 SDF SMILES Flexibase

33833682

Analogs

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Vendors

Activity (Go SEA)

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)	-1.93	-6.71	-64.44	4	8	-1	140	277.249	6	↓ MOL2 SDF SMILES Flexibase

14263020

Analogs

38143761

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Popular Name: [10]-Shogaol [10]-Shogaol

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Vendors

None

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.37	11.41	-8.58	1	3	0	47	332.484	13	↓ MOL2 SDF SMILES Flexibase

43009609

Analogs

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Popular Name: 10-Gingerol 10-Gingerol

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Vendors

Activity (Go SEA)

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)	5.24	9.17	-11.96	2	4	0	67	350.499	14	↓ MOL2 SDF SMILES Flexibase

1531844

Analogs

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Vendors

AK Scientific
- Y7369
BioSynth
- W-205301

Activity (Go SEA)

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)	3.32	6.87	-13.68	2	5	0	76	356.418	9	↓ MOL2 SDF SMILES Flexibase

13377892

Analogs

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Vendors

MedChem Express
- HY-N0894

Activity (Go SEA)

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)	2.62	1.41	-13.39	4	6	0	99	376.449	10	↓ MOL2 SDF SMILES Flexibase

8234282

Analogs

30726969
49538667
49538668
49586678
49586679

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Vendors

And 8 More

Activity (Go SEA)

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)	5.17	3.16	-0.23	0	0	0	0	204.357	0	↓ MOL2 SDF SMILES Flexibase

967593

Analogs

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Popular Name: ALPHA-TERPINENE ALPHA-TERPINENE

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Vendors

And 9 More

Activity (Go SEA)

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	2.28	-1.21	0	0	0	0	136.238	1	↓ MOL2 SDF SMILES Flexibase

1532777

Analogs

13523661

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Popular Name: cinnamaldehyde cinnamaldehyde

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Vendors

And 41 More

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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)	2.48	5.49	-7.64	0	1	0	17	132.162	2	↓ MOL2 SDF SMILES Flexibase

895934

Analogs

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Popular Name: 2-Phenylethanol 2-Phenylethanol

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Vendors

And 42 More

Activity (Go SEA)

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)	1.49	2.6	-3.48	1	1	0	20	122.167	2	↓ MOL2 SDF SMILES Flexibase

968246

Analogs

1736679

Draw Identity 99% 90% 80% 70%

Popular Name: p-CyMene p-CyMene

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Vendors

And 33 More

Activity (Go SEA)

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	2.32	-1.68	0	0	0	0	134.222	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = tcmnp
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.short_name LIKE 'tcmnp' 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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Embed Link to Results

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