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Quick Search ZINC ID or SMILES

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

56897528

Analogs

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Vendors

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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)	7.65	12.42	-6.87	1	3	0	47	328.537	19	↓ MOL2 SDF SMILES Flexibase

19230144

Analogs

1561822

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And 25 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	7.68	-2.95	1	1	0	12	211.308	5	↓ MOL2 SDF SMILES Flexibase

4213126

Analogs

585979
1736208

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Popular Name: 16-EPIESTRIOL 16-EPIESTRIOL

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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)	2.51	2.81	-7.02	3	3	0	61	288.387	0	↓ MOL2 SDF SMILES Flexibase

32785907

Analogs

6920409

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Popular Name: Squalene Squalene

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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)	9.62	21.59	-0.82	0	0	0	0	410.73	15	↓ MOL2 SDF SMILES Flexibase

32785909

Analogs

6920409

Draw Identity 99% 90% 80% 70%

Popular Name: Squalene Squalene

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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)	9.62	21.67	-1.04	0	0	0	0	410.73	15	↓ MOL2 SDF SMILES Flexibase

6920409

Analogs

32785907
32785909
1531533
6845904

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Popular Name: Squalene Squalene

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Vendors

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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)	9.62	21.67	-1.06	0	0	0	0	410.73	15	↓ MOL2 SDF SMILES Flexibase

6845904

Analogs

6920409
1531533

Draw Identity 99% 90% 80% 70%

Popular Name: Squalene Squalene

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Vendors

And 15 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)	9.62	21.69	-1.09	0	0	0	0	410.73	15	↓ MOL2 SDF SMILES Flexibase

1569224

Analogs

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Popular Name: Cythioate Cythioate

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Vendors

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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	2.66	-19.03	2	6	0	88	297.294	5	↓ MOL2 SDF SMILES Flexibase

1443

Analogs

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Popular Name: Fenthion Fenthion

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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)	3.86	9.46	-14.45	0	3	0	28	278.335	5	↓ MOL2 SDF SMILES Flexibase

967534

Analogs

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Popular Name: toluene toluene

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Vendors

Acros Organics

And 88 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)	2.39	5.16	-1.88	0	0	0	0	92.141	0	↓ MOL2 SDF SMILES Flexibase

3860715

Analogs

3947513
3947514
3947515
3947516
3978464

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Popular Name: Rotenone Rotenone

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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)	3.59	8.74	-11.43	0	6	0	63	394.423	3	↓ MOL2 SDF SMILES Flexibase

4523111

Analogs

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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)	3.21	1.34	-4.5	0	1	0	12	181.238	2	↓ MOL2 SDF SMILES Flexibase

1934

Analogs

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Popular Name: Phosmet Phosmet

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Vendors

And 13 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)	3.09	9.89	-20.95	0	5	0	58	317.328	5	↓ MOL2 SDF SMILES Flexibase

1387

Analogs

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Popular Name: Ethopabate Ethopabate

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Vendors

And 12 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)	1.77	5.04	-13.67	1	5	0	65	237.255	5	↓ MOL2 SDF SMILES Flexibase

896988

Analogs

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Popular Name: Methoxyflurane Methoxyflurane

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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)	2.11	1.31	-2.44	0	1	0	9	164.966	2	↓ MOL2 SDF SMILES Flexibase

537733

Analogs

7997901
11680213
11680217
22067211

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Popular Name: Florfenicol Florfenicol

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Vendors

And 6 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)	0.57	-5.37	-19.42	2	5	0	83	358.218	6	↓ MOL2 SDF SMILES Flexibase

562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ormetoprim Ormetoprim

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Vendors

And 7 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)	1.39	4.67	-10.73	4	6	0	96	274.324	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	5.17	-38.05	5	6	1	98	275.332	4	↓ MOL2 SDF SMILES Flexibase

607803

Analogs

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Popular Name: Deracoxib Deracoxib

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Vendors

And 7 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)	2.96	3.89	-17.42	2	6	0	87	397.378	5	↓ MOL2 SDF SMILES Flexibase

4083873

Analogs

4083874
4083875
4083876
2134641

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Vendors

And 11 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)	3.34	11.05	-11.51	0	3	0	43	312.409	2	↓ MOL2 SDF SMILES Flexibase

4216828

Analogs

4655282
4655283
4655284
4655285
15449356

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Vendors

And 4 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)	4.40	11.97	-15.3	0	4	0	60	396.527	3	↓ MOL2 SDF SMILES Flexibase

4773670

Analogs

13109241
17042238
3921266

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Popular Name: MI MI

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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)	3.04	1.81	-21.82	0	2	1	8	391.585	5	↓ MOL2 SDF SMILES Flexibase

1628132

Analogs

3921266
13109241
17042238

Draw Identity 99% 90% 80% 70%

Popular Name: MI MI

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Vendors

Element Store BB
- b2star-514-73-8
Labotest
- LT03510296
- LT00441263
Labotest Building Blocks
- LT00441263
Pharmeks
- PHAR032098

And 3 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)	3.04	15.87	-20.28	0	2	1	9	391.585	5	↓ MOL2 SDF SMILES Flexibase

2545302

Analogs

3921266
13109241
17042238

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Vendors

And 15 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)	3.04	15.55	-21.33	0	2	1	9	391.585	5	↓ MOL2 SDF SMILES Flexibase

2148

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)	-0.46	10.67	-35.13	0	2	1	9	262.398	6	↓ MOL2 SDF SMILES Flexibase

2040

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Sigma Aldrich (Building Blocks)
- 442776|SUPELCO

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)	4.94	9.13	-10.69	0	3	0	28	321.549	4	↓ MOL2 SDF SMILES Flexibase

8214615

Analogs

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Popular Name: ium ium

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Vendors

Chembo Pharma
- KB-242647

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)	2.42	15.64	-27.12	0	1	1	4	290.515	13	↓ MOL2 SDF SMILES Flexibase

1842639

Analogs

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Popular Name: Tioxidazole Tioxidazole

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Vendors

And 5 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)	3.11	4.9	-10.62	1	5	0	60	266.322	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	2.91	-45.31	0	5	-1	67	265.314	5	↓ MOL2 SDF SMILES Flexibase

2040826

Analogs

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Popular Name: INN INN

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Vendors

Aldrich CPR
- R276995|ALDRICH

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)	3.51	3.77	-23.86	0	6	0	74	415.593	8	↓ MOL2 SDF SMILES Flexibase

608284

Analogs

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Popular Name: COUMOPHOS COUMOPHOS

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Vendors

And 7 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)	4.84	12.26	-23.24	0	5	0	58	362.771	6	↓ MOL2 SDF SMILES Flexibase

33854754

Analogs

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Vendors

And 3 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)	4.41	5.81	-11.67	1	9	0	120	457.386	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.86	3.21	-42.47	0	9	-1	123	456.378	5	↓ MOL2 SDF SMILES Flexibase

3831615

Analogs

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Popular Name: Zeranol Zeranol

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Vendors

And 17 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)	3.74	3.31	-7.52	3	5	0	87	322.401	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	4.46	-41.9	2	5	-1	90	321.393	0	↓ MOL2 SDF SMILES Flexibase

3983936

Analogs

3983937
3983938
4655120
4655121
4655122

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Popular Name: Flumethasone Flumethasone

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Vendors

And 18 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)	2.07	4.02	-18.34	3	5	0	95	410.457	2	↓ MOL2 SDF SMILES Flexibase

8214421

Analogs

17653974

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Popular Name: LUFENURON LUFENURON

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Vendors

MicroSource Pharmakon
- 01505355
MicroSource World Drugs
- 01505355

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)	5.82	3.99	-17.88	2	5	0	67	511.152	6	↓ MOL2 SDF SMILES Flexibase

17653974

Analogs

8214421

Draw Identity 99% 90% 80% 70%

Popular Name: LUFENURON LUFENURON

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Vendors

MicroSource Pharmakon
- 01505355
MicroSource World Drugs
- 01505355

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)	5.82	9.36	-17.54	2	5	0	67	511.152	6	↓ MOL2 SDF SMILES Flexibase

2015524

Analogs

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Popular Name: USAN) USAN)

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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)	2.42	3.18	-10.43	0	5	0	61	327.528	8	↓ MOL2 SDF SMILES Flexibase

1768420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: USAN) USAN)

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Vendors

TimTec
- ST50545681

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)	2.42	6.96	-10.53	0	5	0	62	327.528	8	↓ MOL2 SDF SMILES Flexibase

1853865

Analogs

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Popular Name: DICHLORVOS DICHLORVOS

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Vendors

And 11 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)	0.67	3.95	-8.09	0	4	0	45	220.976	4	↓ MOL2 SDF SMILES Flexibase

3983799

Analogs

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Popular Name: Antagonal Antagonal

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Vendors

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)	2.71	10.78	-17.36	1	6	0	78	361.438	9	↓ MOL2 SDF SMILES Flexibase

28150

Analogs

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Popular Name: Phenothiazine Phenothiazine

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.01	7.11	-6.01	1	1	0	16	199.278	0	↓ MOL2 SDF SMILES Flexibase

2001200

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Popular Name: Clorsulon Clorsulon

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And 19 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)	0.42	-4.51	-15.63	6	7	0	146	380.662	3	↓ MOL2 SDF SMILES Flexibase

3881345

Analogs

4026555
4521753
11616655
11616656
36371970

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And 16 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)	5.78	11.84	-8.9	1	3	0	47	376.496	3	↓ MOL2 SDF SMILES Flexibase

38139853

Analogs

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Popular Name: DECOQUINATE DECOQUINATE

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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)	5.31	14.08	-17.65	1	6	0	78	417.546	15	↓ MOL2 SDF SMILES Flexibase

8830661

Analogs

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Popular Name: Clopidol Clopidol

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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)	DL
Ref Reference (pH 7)	2.06	4.17	-16.61	1	2	0	33	192.045	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	2.83	-36.68	0	2	-1	36	191.037	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	4.04	-5.16	0	2	0	29	192.045	↓ MOL2 SDF SMILES Flexibase

5161047

Analogs

1537480

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Vendors

Tetrahedron Building Blocks
- TS79234

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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	8.51	-18.41	0	6	0	69	354.406	5	↓ MOL2 SDF SMILES Flexibase

1537480

Analogs

5161047

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Vendors

Tetrahedron Building Blocks
- TS79234

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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	8.51	-18.41	0	6	0	69	354.406	5	↓ MOL2 SDF SMILES Flexibase

1666982

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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)	3.16	3.96	-3.26	1	1	0	20	150.221	1	↓ MOL2 SDF SMILES Flexibase

17611186

Analogs

36175852
8674160
8143882

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Popular Name: cantharidin cantharidin

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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	4.64	-10.95	0	4	0	53	196.202	0	↓ MOL2 SDF SMILES Flexibase

17653611

Analogs

36175852
8674160
8143882

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Vendors

Chembo Pharma
- KB-48663

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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	4.02	-6.92	0	4	0	53	196.202	0	↓ MOL2 SDF SMILES Flexibase

1680410

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And 7 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)	4.76	6.96	-6.82	1	2	0	25	264.419	3	↓ MOL2 SDF SMILES Flexibase

13523661

Analogs

1532777

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Popular Name: Cinnamaldehyde Cinnamaldehyde

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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)	2.48	5.34	-6.27	0	1	0	17	132.162	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = npc
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 'npc' 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=npc&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": "npc"        

    });
</script>