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)	-2.03	-7.26	-11.05	5	7	0	113	158.117	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.78	-13.65	-13.6	5	7	0	120	158.117	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.78	-12.06	-35.62	6	7	1	122	159.125	1	↓ MOL2 SDF SMILES Flexibase

1843030

Analogs

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Popular Name: Allantoin Allantoin

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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)	-2.03	-7.26	-11.03	5	7	0	113	158.117	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.78	-12.09	-35.58	6	7	1	122	159.125	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.78	-13.67	-13.57	5	7	0	120	158.117	1	↓ MOL2 SDF SMILES Flexibase

18068098

Analogs

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Popular Name: Xylitol Xylitol

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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	-8.82	-10.23	5	5	0	101	152.146	4	↓ MOL2 SDF SMILES Flexibase

895205

Analogs

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Popular Name: D-ARABINITOL D-ARABINITOL

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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	-10.72	-10.62	5	5	0	101	152.146	4	↓ MOL2 SDF SMILES Flexibase

895208

Analogs

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Popular Name: Ribitol Ribitol

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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	-10.72	-10.62	5	5	0	101	152.146	4	↓ MOL2 SDF SMILES Flexibase

4404494

Analogs

3814431
3849834

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Popular Name: Coprostanol Coprostanol

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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)	7.80	12.6	-1.16	1	1	0	20	388.68	5	↓ MOL2 SDF SMILES Flexibase

902225

Analogs

4095647
4095649
8552145
33985865

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Popular Name: D-RIBULOSE D-RIBULOSE

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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	-7.94	-13.21	4	5	0	97	150.13	4	↓ MOL2 SDF SMILES Flexibase

14516984

Analogs

32208172

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Popular Name: Indole Indole

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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)	2.16	4.53	-5.07	1	1	0	16	117.151	0	↓ MOL2 SDF SMILES Flexibase

2041302

Analogs

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Popular Name: D-Mannitol D-Mannitol

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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	-13.27	-11.12	6	6	0	121	182.172	5	↓ MOL2 SDF SMILES Flexibase

895969

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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)	0.56	-1.43	-2.49	1	1	0	20	60.096	1	↓ MOL2 SDF SMILES Flexibase

3861280

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.64	-9.41	-9.21	4	5	0	90	164.157	0	↓ MOL2 SDF SMILES Flexibase

3861281

Analogs

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Popular Name: L-Rhamnose L-Rhamnose

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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	-7.05	-8.99	4	5	0	90	164.157	0	↓ MOL2 SDF SMILES Flexibase

901159

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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)	0.42	-0.42	-2.06	1	1	0	20	60.096	0	↓ MOL2 SDF SMILES Flexibase

4262223

Analogs

3814431
3849834

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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)	7.80	12.64	-1.37	1	1	0	20	388.68	5	↓ MOL2 SDF SMILES Flexibase

4095531

Analogs

4217475
4556538
4556539
4556540
4556541

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Popular Name: trehalose trehalose

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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)	-2.95	-17.37	-10.5	8	11	0	189	342.297	4	↓ MOL2 SDF SMILES Flexibase

4228290

Analogs

4787862
4787865
4787868
4787871
895331

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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	-8.84	-14.51	5	7	0	119	221.209	2	↓ MOL2 SDF SMILES Flexibase

3861737

Analogs

4097154
4097155
4228313
1532739

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Popular Name: L-sorbose L-sorbose

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.78	-11.75	-7.84	5	6	0	110	180.156	1	↓ MOL2 SDF SMILES Flexibase

895111

Analogs

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Popular Name: acetone acetone

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Acros Organics

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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)	0.23	2	-5.31	0	1	0	17	58.08	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.23	-3.7	-111.51	0	1	-2	17	58.08	0	↓ MOL2 SDF SMILES Flexibase

897142

Analogs

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Popular Name: p-Cresol p-Cresol

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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	2.31	-3.68	1	1	0	20	108.14	0	↓ MOL2 SDF SMILES Flexibase

897141

Analogs

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Popular Name: m-Cresol m-Cresol

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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)	1.88	2.31	-3.76	1	1	0	20	108.14	0	↓ MOL2 SDF SMILES Flexibase

901022

Analogs

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Popular Name: o-Cresol o-Cresol

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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)	2.33	2.39	-3.69	1	1	0	20	108.14	0	↓ MOL2 SDF SMILES Flexibase

8220175

Analogs

4097702

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Popular Name: Zeaxanthin Zeaxanthin

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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)	9.39	19.02	-6.3	2	2	0	40	568.886	10	↓ MOL2 SDF SMILES Flexibase

404444

Analogs

39050709

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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)	-0.11	1.02	-8.71	1	3	0	42	136.154	1	↓ MOL2 SDF SMILES Flexibase

12405152

Analogs

901616

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Popular Name: 2,3-Butanediol 2,3-Butanediol

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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)	-0.22	-2.83	-3.49	2	2	0	40	90.122	1	↓ MOL2 SDF SMILES Flexibase

901616

Analogs

12405152

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Popular Name: 2,3-Butanediol 2,3-Butanediol

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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)	-0.22	-2.22	-3.06	2	2	0	40	90.122	1	↓ MOL2 SDF SMILES Flexibase

901619

Analogs

12405152

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Popular Name: 2,3-Butanediol 2,3-Butanediol

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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)	-0.22	-2.54	-4.83	2	2	0	40	90.122	1	↓ MOL2 SDF SMILES Flexibase

1532803

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)	-0.23	-1.38	-7.52	1	2	0	37	74.079	2	↓ MOL2 SDF SMILES Flexibase

4096200

Analogs

394228
968209
1041202
2111830

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Sigma Aldrich (Building Blocks)
- 730645|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)	3.24	2.17	-8.93	0	2	0	34	288.431	0	↓ MOL2 SDF SMILES Flexibase

1530354

Analogs

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Popular Name: 1-Butanol 1-Butanol

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Acros Organics

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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)	1.12	0.35	-2.45	1	1	0	20	74.123	2	↓ MOL2 SDF SMILES Flexibase

4658606

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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)	-0.29	-1.22	-12.1	0	2	0	34	94.135	0	↓ MOL2 SDF SMILES Flexibase

1687155

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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	0.26	-2.35	1	1	0	20	74.123	1	↓ MOL2 SDF SMILES Flexibase

896830

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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	0.86	-2.37	1	1	0	20	88.15	2	↓ MOL2 SDF SMILES Flexibase

163492

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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)	2.05	1.72	-10.43	1	2	0	40	156.188	1	↓ MOL2 SDF SMILES Flexibase

895418

Analogs

4095647
4095649

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Popular Name: L-Rhamnulose L-Rhamnulose

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Vendors

FineTech
- FT-0624543

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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	-4.23	-12.76	4	5	0	98	164.157	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.49	-3.8	-54.71	3	5	-1	101	163.149	4	↓ MOL2 SDF SMILES Flexibase

6031990

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)	-1.79	-8.54	-7.3	4	4	0	80	136.147	3	↓ MOL2 SDF SMILES Flexibase

14590536

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)	-1.79	-7.23	-7.33	4	4	0	81	136.147	3	↓ MOL2 SDF SMILES Flexibase

896169

Analogs

3954528
4090206
4095659
4095660
4097150

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Popular Name: L-GULOSE L-GULOSE

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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)	-2.64	-11.46	-8.8	5	6	0	110	180.156	1	↓ MOL2 SDF SMILES Flexibase

896168

Analogs

3954528
4090206
4095659
4095660
4097150

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Popular Name: L-Gulose L-Gulose

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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)	-2.64	-12.2	-8.95	5	6	0	110	180.156	1	↓ MOL2 SDF SMILES Flexibase

4097550

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)	1.84	6.22	-2.47	0	0	0	0	126.271	2	↓ MOL2 SDF SMILES Flexibase

6091886

Analogs

6091898
35784406
35784410

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Popular Name: LS-70520 LS-70520

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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)	0.00	-1.63	-15.95	2	4	0	66	208.213	2	↓ MOL2 SDF SMILES Flexibase

6091898

Analogs

35784406
35784410
6091886

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Popular Name: LS-70520 LS-70520

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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)	0.00	-1.61	-13.97	2	4	0	66	208.213	2	↓ MOL2 SDF SMILES Flexibase

18168715

Analogs

3650249
8552145

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Popular Name: D-(-)-Arabinose D-(-)-Arabinose

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AK Scientific
Alfa-Aesar
- A10357

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.22	-7.48	-11.99	4	5	98	150.13	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-2.22	-7.36	-11.73	4	5	98	150.13	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-2.22	-5.76	-11.37	4	5	98	150.13	4	↓ MOL2 SDF SMILES Flexibase

2015871

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And 10 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)	1.48	3.91	-1.9	0	0	0	0	88.175	2	↓ MOL2 SDF SMILES Flexibase

213065

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And 58 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	2.07	-47.22	1	3	-1	60	151.141	2	↓ MOL2 SDF SMILES Flexibase

895132

Analogs

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Popular Name: Butyric acid Butyric acid

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And 67 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	3.61	-43.26	0	2	-1	40	87.098	2	↓ MOL2 SDF SMILES Flexibase

5224164

Analogs

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Popular Name: acetic acid acetic acid

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And 43 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)	-0.23	1.16	-44.05	0	2	-1	40	59.044	0	↓ MOL2 SDF SMILES Flexibase

157015

Analogs

39294163
39294165

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And 119 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)	-1.22	-1.32	-38.28	2	3	0	56	129.159	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = hmdbmicrobe
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 'hmdbmicrobe' 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

Permalink

//zinc12.docking.org/results/combination?catalog.name=hmdbmicrobe&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "catalog.name": "hmdbmicrobe"        

    });
</script>