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
Ref Reference (pH 7)	3.75	7.92	-47.26	1	3	-1	60	317.449	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	5.92	-4.29	2	3	0	58	318.457	1	↓ MOL2 SDF SMILES Flexibase

53147422

Analogs

1698429
3978730

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Popular Name: Ajmalicine Ajmalicine

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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

28967259

Analogs

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Ambinter
- Amb18511377

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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)	8.08	12.44	-1.17	1	1	0	20	426.729	0	↓ MOL2 SDF SMILES Flexibase

105086

Analogs

4096945
4096947
6484599

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Popular Name: Taxifolin Taxifolin

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And 47 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)	0.71	-3.79	-12.73	5	7	0	127	304.254	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.71	-4.14	-13.36	5	7	0	127	304.254	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	-3.14	-52.96	4	7	-1	130	303.246	1	↓ MOL2 SDF SMILES Flexibase

20135334

Analogs

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Popular Name: methyl methyl

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Vendors

Scientific Exchange Building Blocks
- F-331628

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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)	1.41	5.3	-12.9	0	6	0	85	228.229	5	↓ MOL2 SDF SMILES Flexibase

4363942

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And 2 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)	2.21	2.23	-13.07	0	8	0	111	332.359	9	↓ MOL2 SDF SMILES Flexibase

2573574

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And 3 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)	1.00	-1.66	-43.22	0	4	-1	65	203.63	3	↓ MOL2 SDF SMILES Flexibase

169889

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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)	0.79	5.27	-51.98	0	6	-1	99	213.194	4	↓ MOL2 SDF SMILES Flexibase

36337239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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	6.68	-8.94	0	6	0	85	276.701	6	↓ MOL2 SDF SMILES Flexibase

34098825

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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)	1.78	6.27	-12.37	0	6	0	85	242.256	6	↓ MOL2 SDF SMILES Flexibase

39811

Analogs

4632590

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And 65 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)	1.43	2.5	-50.43	1	3	-1	60	163.152	2	↓ MOL2 SDF SMILES Flexibase

1747861

Analogs

39289888

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And 9 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)	-0.04	5.67	-64.52	0	8	-1	119	295.223	7	↓ MOL2 SDF SMILES Flexibase

3964583

Analogs

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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)	7.43	5.36	-56.15	0	4	-1	66	497.74	3	↓ MOL2 SDF SMILES Flexibase

900216

Analogs

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Popular Name: Kokusaginine Kokusaginine

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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)	2.50	3.65	-26.73	1	5	1	55	260.269	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	2.62	-11.37	0	5	0	54	259.261	3	↓ MOL2 SDF SMILES Flexibase

897460

Analogs

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Popular Name: LS-73773 LS-73773

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NCI Plated 2007
- 76016

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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)	0.85	2.75	-29.23	5	3	1	64	128.199	3	↓ MOL2 SDF SMILES Flexibase

19795938

Analogs

34690226
34690227
34690228

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Popular Name: Celastrol Celastrol

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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)	5.06	12.71	-61.14	1	4	-1	77	449.611	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.06	10.72	-16.51	2	4	0	75	450.619	1	↓ MOL2 SDF SMILES Flexibase

15120543

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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)	5.53	10.44	-51.21	0	3	-1	49	287.379	7	↓ 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

1607834

Analogs

8829465

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Popular Name: Mitraphylline Mitraphylline

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Vendors

AnalytiCon Discovery NP
- NP-013681
Tetrahedron Building Blocks
- TS79897

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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	0.99	-49.14	2	6	1	69	369.441	2	↓ MOL2 SDF SMILES Flexibase

4995171

Analogs

8829465

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And 1 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)	2.18	7.93	-48.95	2	6	1	69	369.441	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	5.66	-9.91	1	6	0	68	368.433	2	↓ MOL2 SDF SMILES Flexibase

152561

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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)	1.54	5.5	-47.59	0	5	-1	68	237.231	5	↓ MOL2 SDF SMILES Flexibase

1870371

Analogs

12410298
13099346

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Popular Name: PIPERIC ACID PIPERIC ACID

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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)	2.32	0.57	-52.07	0	4	-1	59	217.2	3	↓ MOL2 SDF SMILES Flexibase

164777

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And 49 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)	1.30	2.13	-51.49	1	3	-1	60	151.141	2	↓ MOL2 SDF SMILES Flexibase

1554

Analogs

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Popular Name: Salicylic acid Salicylic acid

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And 113 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)	1.87	3.11	-51.26	1	3	-1	60	137.114	1	↓ MOL2 SDF SMILES Flexibase

4102166

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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)	-2.15	-12.92	-54.49	5	10	-1	168	373.334	5	↓ MOL2 SDF SMILES Flexibase

28536305

Analogs

33831555

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Vendors

AK Scientific
- W1337

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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)	4.67	10.86	-53.01	0	3	-1	53	315.433	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.67	9.03	-7.28	1	3	0	50	316.441	4	↓ MOL2 SDF SMILES Flexibase

338275

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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

13246

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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

3941105

Analogs

3947453
3947454
3947455
3947456
3978825

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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)	6.79	1.9	-46.86	1	3	-1	60	455.703	1	↓ MOL2 SDF SMILES Flexibase

15119467

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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	5.92	-50.73	0	3	-1	49	203.217	1	↓ MOL2 SDF SMILES Flexibase

4097714

Analogs

4716552
4995154
4995155
4995156
8951991

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Popular Name: Betulinic acid Betulinic acid

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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)	7.04	12.1	-48.88	1	3	-1	60	455.703	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.04	10.34	-5.48	2	3	0	58	456.711	2	↓ MOL2 SDF SMILES Flexibase

1504

Analogs

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Popular Name: Gallic acid Gallic acid

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And 70 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)	0.59	-2.02	-47.55	3	5	-1	101	169.112	1	↓ MOL2 SDF SMILES Flexibase

17263588

Analogs

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Cayman Chemical
- 70930

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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)	-0.45	-1.57	-53.75	5	9	-1	168	353.303	5	↓ MOL2 SDF SMILES Flexibase

153654

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And 37 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)	1.26	2.4	-49.65	1	5	-1	79	223.204	4	↓ 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

58172

Analogs

4482687

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Popular Name: Caffeic acid Caffeic acid

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And 63 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)	0.94	1.43	-49.59	2	4	-1	81	179.151	2	↓ MOL2 SDF SMILES Flexibase

38140516

Analogs

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Popular Name: Oleanolic acid Oleanolic acid

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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)	6.73	12.27	-52.74	1	3	-1	60	455.703	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.73	10.3	-5.37	2	3	0	58	456.711	1	↓ MOL2 SDF SMILES Flexibase

38139774

Analogs

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eMolecules
- 25720779
AnalytiCon Discovery NP
- NP-005779

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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)	-1.54	-2.68	-51.94	4	13	-1	201	463.412	10	↓ MOL2 SDF SMILES Flexibase

31157290

Analogs

44681098
16957580

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Popular Name: Secoxyloganin Secoxyloganin

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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)	-1.33	-4.46	-62.02	4	11	-1	175	403.36	8	↓ MOL2 SDF SMILES Flexibase

19204246

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And 15 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)	2.62	6.47	-32.22	2	4	0	70	226.235	1	↓ MOL2 SDF SMILES Flexibase

4097723

Analogs

9212394

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Popular Name: Pristimerin Pristimerin

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And 1 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)	5.67	12.78	-16.52	1	4	0	64	464.646	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	6.18	10.75	-10.5	2	4	0	67	464.646	2	↓ MOL2 SDF SMILES Flexibase

25763680

Analogs

25763686
28367529
6569127

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Popular Name: reynoutrin reynoutrin

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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)	0.06	-7.68	-32.46	7	11	0	190	434.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.06	-6.68	-77.74	6	11	-1	193	433.345	3	↓ MOL2 SDF SMILES Flexibase

1081535

Analogs

39091

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Popular Name: Sternbin Sternbin

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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)	2.16	-3.48	-11.56	3	6	0	96	302.282	2	↓ MOL2 SDF SMILES Flexibase

5640267

Analogs

Draw Identity 99% 90% 80% 70%

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And 8 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)	2.27	1.16	-15.04	3	7	0	109	330.292	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	1.45	-45.8	2	7	-1	112	329.284	3	↓ MOL2 SDF SMILES Flexibase

3973253

Analogs

3977894
4096845
4098556
4175638
4349341

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Popular Name: Hyperoside Hyperoside

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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)	-0.36	-9.35	-19.37	8	12	0	211	464.379	4	↓ MOL2 SDF SMILES Flexibase

38253525

Analogs

1532563
1704723
1745010

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Popular Name: Stigmasterol Stigmasterol

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Vendors

TCI
- S0088

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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)	7.87	13.7	-1.36	1	1	0	20	412.702	5	↓ MOL2 SDF SMILES Flexibase

36336203

Analogs

Draw Identity 99% 90% 80% 70%

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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)	1.12	-0.02	-5.55	1	3	0	46	190.655	3	↓ MOL2 SDF SMILES Flexibase

82461766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Vendors

Enamine BB Make on Demand
- BBV-37621112

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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	6.11	-6.65	0	3	0	39	231.704	5	↓ MOL2 SDF SMILES Flexibase

36337238

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

And 2 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)	1.99	4.25	-5.43	0	4	0	52	232.692	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

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