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)	0.70	2.74	-3.95	0	1	0	13	79.102	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	3.2	-29.69	1	1	1	14	80.11	0	↓ MOL2 SDF SMILES Flexibase

967532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Benzene Benzene

Find On: PubMed — Wikipedia — Google

Vendors

And 71 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)	1.94	4.49	-1.8	0	0	0	0	78.114	0	↓ MOL2 SDF SMILES Flexibase

901648

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Acros Organics

And 69 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)	-0.27	1.02	-7.62	0	2	0	20	73.095	0	↓ MOL2 SDF SMILES Flexibase

901022

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: o-Cresol o-Cresol

Find On: PubMed — Wikipedia — Google

Vendors

And 43 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)	2.33	2.39	-3.69	1	1	0	20	108.14	0	↓ MOL2 SDF SMILES Flexibase

3898789

Analogs

3881412

Draw Identity 99% 90% 80% 70%

Popular Name: Zearalenone Zearalenone

Find On: PubMed — Wikipedia — Google

Vendors

And 1 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)	3.41	5.38	-11.84	2	5	0	84	318.369	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	6.28	-51.62	1	5	-1	87	317.361	0	↓ MOL2 SDF SMILES Flexibase

3881412

Analogs

3898789

Draw Identity 99% 90% 80% 70%

Popular Name: Zearalenone Zearalenone

Find On: PubMed — Wikipedia — Google

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)	3.41	5.37	-11.72	2	5	0	84	318.369	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	6.33	-49.66	1	5	-1	87	317.361	0	↓ MOL2 SDF SMILES Flexibase

1680659

Analogs

4521253
4521255
6096675
6096676
25760993

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	4.10	6.89	-11.33	0	4	0	44	340.419	8	↓ MOL2 SDF SMILES Flexibase

12360009

Analogs

25760993
25760998
25761007
6096676
6096675

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	4.10	6.89	-11.56	0	4	0	44	340.419	8	↓ MOL2 SDF SMILES Flexibase

1680656

Analogs

4521247
4521249
4521253
4521255
6096675

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	4.10	6.89	-11.82	0	4	0	44	340.419	8	↓ MOL2 SDF SMILES Flexibase

5784545

Analogs

13410916
15022328
18086701

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

BOC Sciences BB
- 14047-09-7

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)	6.70	8.78	-4.11	0	2	0	25	320.006	2	↓ MOL2 SDF SMILES Flexibase

3861781

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 40 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)	-5.82	8.43	-80.42	0	2	2	8	186.258	1	↓ MOL2 SDF SMILES Flexibase

900525

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

FineTech
- FT-0612199

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)	3.09	-3.99	-15.76	1	10	0	124	429.817	7	↓ MOL2 SDF SMILES Flexibase

1443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Fenthion Fenthion

Find On: PubMed — Wikipedia — Google

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

1693431

Analogs

5821424
5821425
39120506

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 32 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)	4.43	11.14	-12.33	0	4	0	53	278.348	10	↓ MOL2 SDF SMILES Flexibase

13462805

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Chemstep
- 75397

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)	-0.18	2.65	-10.61	0	3	0	36	128.127	1	↓ MOL2 SDF SMILES Flexibase

3604263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Fonsecin Fonsecin

Find On: PubMed — Wikipedia — Google

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)	1.74	0.94	-12.33	3	6	0	96	290.271	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	2.04	-57.58	2	6	-1	99	289.263	1	↓ MOL2 SDF SMILES Flexibase

3604261

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Fonsecin Fonsecin

Find On: PubMed — Wikipedia — Google

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)	1.74	0.94	-12.66	3	6	0	96	290.271	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	2.04	-57.55	2	6	-1	99	289.263	1	↓ MOL2 SDF SMILES Flexibase

967534

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: toluene toluene

Find On: PubMed — Wikipedia — Google

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

5159516

Analogs

34447578

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	0.49	4.48	-8.94	0	3	0	47	166.176	4	↓ MOL2 SDF SMILES Flexibase

1693738

Analogs

6920421
8221060
8398603

Draw Identity 99% 90% 80% 70%

Popular Name: Tridecane Tridecane

Find On: PubMed — Wikipedia — Google

Vendors

And 1 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)	7.19	2.68	0.09	0	0	0	0	184.367	10	↓ MOL2 SDF SMILES Flexibase

3874615

Analogs

34567204

Draw Identity 99% 90% 80% 70%

Popular Name: patulin patulin

Find On: PubMed — Wikipedia — Google

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)	-0.39	0.94	-12.15	1	4	0	60	154.121	0	↓ MOL2 SDF SMILES Flexibase

3874616

Analogs

34567204

Draw Identity 99% 90% 80% 70%

Popular Name: patulin patulin

Find On: PubMed — Wikipedia — Google

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)	-0.39	0.94	-12.15	1	4	0	60	154.121	0	↓ MOL2 SDF SMILES Flexibase

3860715

Analogs

3947513
3947514
3947515
3947516
3978464

Draw Identity 99% 90% 80% 70%

Popular Name: Rotenone Rotenone

Find On: PubMed — Wikipedia — Google

Vendors

And 24 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)	3.59	8.74	-11.43	0	6	0	63	394.423	3	↓ MOL2 SDF SMILES Flexibase

900727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Flumioxazin Flumioxazin

Find On: PubMed — Wikipedia — Google

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)	2.12	8.03	-12.44	0	6	0	69	354.337	2	↓ MOL2 SDF SMILES Flexibase

1532105

Analogs

6091129

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Tetrahedron Building Blocks
- TS69934

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)	5.16	12.37	-12.72	0	6	0	75	423.868	9	↓ MOL2 SDF SMILES Flexibase

25757016

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-297439

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)	1.89	5.9	-14.76	1	5	0	68	288.347	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	6.89	-26.79	2	5	1	69	289.355	4	↓ MOL2 SDF SMILES Flexibase

25757012

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-297439

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)	1.89	5.69	-23.36	1	5	0	68	288.347	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	6.72	-31.09	2	5	1	69	289.355	4	↓ MOL2 SDF SMILES Flexibase

402720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: AFLATOXIN B2 AFLATOXIN B2

Find On: PubMed — Wikipedia — Google

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)	1.57	0.78	-20.13	0	6	0	74	314.293	1	↓ MOL2 SDF SMILES Flexibase

402722

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: AFLATOXIN B2 AFLATOXIN B2

Find On: PubMed — Wikipedia — Google

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)	1.57	0.29	-21.27	0	6	0	74	314.293	1	↓ MOL2 SDF SMILES Flexibase

402719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: AFLATOXIN B2 AFLATOXIN B2

Find On: PubMed — Wikipedia — Google

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)	1.57	0.31	-20.97	0	6	0	74	314.293	1	↓ MOL2 SDF SMILES Flexibase

402721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: AFLATOXIN B2 AFLATOXIN B2

Find On: PubMed — Wikipedia — Google

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)	1.57	0.77	-20.13	0	6	0	74	314.293	1	↓ MOL2 SDF SMILES Flexibase

65748758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: T2 Triol T2 Triol

Find On: PubMed — Wikipedia — Google

Vendors

Element Store BB
- b2star-34114-98-2

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)	1.05	1.79	-13.12	3	7	0	109	382.453	5	↓ MOL2 SDF SMILES Flexibase

65748759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: T2 Triol T2 Triol

Find On: PubMed — Wikipedia — Google

Vendors

Element Store BB
- b2star-34114-98-2

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)	1.05	1.67	-16.32	3	7	0	109	382.453	5	↓ MOL2 SDF SMILES Flexibase

65748761

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: T2 Triol T2 Triol

Find On: PubMed — Wikipedia — Google

Vendors

Element Store BB
- b2star-34114-98-2

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)	1.05	1.27	-12.51	3	7	0	109	382.453	5	↓ MOL2 SDF SMILES Flexibase

65748763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: T2 Triol T2 Triol

Find On: PubMed — Wikipedia — Google

Vendors

Element Store BB
- b2star-34114-98-2

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)	1.05	2.14	-14.45	3	7	0	109	382.453	5	↓ MOL2 SDF SMILES Flexibase

6090917

Analogs

402670
402671

Draw Identity 99% 90% 80% 70%

Popular Name: Aflatoxin P1 Aflatoxin P1

Find On: PubMed — Wikipedia — Google

Vendors

Toronto Research Chemicals
- A357520

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)	1.20	5.25	-26.99	1	6	0	86	298.25	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	5.61	-39.04	0	6	-1	89	297.242	0	↓ MOL2 SDF SMILES Flexibase

4543393

Analogs

5457778
31164610
31164614
36378881
43509893

Draw Identity 99% 90% 80% 70%

Popular Name: Deoxynivalenol Deoxynivalenol

Find On: PubMed — Wikipedia — Google

Vendors

Element Store BB
- b2star-51481-10-8

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)	-0.97	-3.6	-11.06	3	6	0	100	296.319	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.97	-3.07	-59.06	2	6	-1	102	295.311	1	↓ MOL2 SDF SMILES Flexibase

4543396

Analogs

5457778
31164610
31164614
36378881
43509893

Draw Identity 99% 90% 80% 70%

Popular Name: Deoxynivalenol Deoxynivalenol

Find On: PubMed — Wikipedia — Google

Vendors

Element Store BB
- b2star-51481-10-8

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)	-0.97	-1.3	-13.35	3	6	0	100	296.319	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.97	-0.43	-62.64	2	6	-1	102	295.311	1	↓ MOL2 SDF SMILES Flexibase

4543399

Analogs

5457778
31164610
31164614
36378881
43509893

Draw Identity 99% 90% 80% 70%

Popular Name: Deoxynivalenol Deoxynivalenol

Find On: PubMed — Wikipedia — Google

Vendors

Element Store BB
- b2star-51481-10-8

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)	-0.97	-2.71	-10.28	3	6	0	100	296.319	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.97	-1.92	-58.1	2	6	-1	102	295.311	1	↓ MOL2 SDF SMILES Flexibase

4543402

Analogs

5457778
31164610
31164614
36378881
43509893

Draw Identity 99% 90% 80% 70%

Popular Name: Deoxynivalenol Deoxynivalenol

Find On: PubMed — Wikipedia — Google

Vendors

Element Store BB
- b2star-51481-10-8

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)	-0.97	-2.11	-13.77	3	6	0	100	296.319	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.97	-1.4	-58.94	2	6	-1	102	295.311	1	↓ MOL2 SDF SMILES Flexibase

85849571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Toxin T2 tetrol Toxin T2 tetrol

Find On: PubMed — Wikipedia — Google

Vendors

Element Store BB
- b2star-34114-99-3

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)	-0.79	-4.12	-12.79	4	6	0	103	298.335	1	↓ MOL2 SDF SMILES Flexibase

85849573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Toxin T2 tetrol Toxin T2 tetrol

Find On: PubMed — Wikipedia — Google

Vendors

Element Store BB
- b2star-34114-99-3

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)	-0.79	-4.23	-16.59	4	6	0	103	298.335	1	↓ MOL2 SDF SMILES Flexibase

85849575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Toxin T2 tetrol Toxin T2 tetrol

Find On: PubMed — Wikipedia — Google

Vendors

Element Store BB
- b2star-34114-99-3

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)	-0.79	-4.61	-14.27	4	6	0	103	298.335	1	↓ MOL2 SDF SMILES Flexibase

85849578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Toxin T2 tetrol Toxin T2 tetrol

Find On: PubMed — Wikipedia — Google

Vendors

Element Store BB
- b2star-34114-99-3

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)	-0.79	-3.18	-14.13	4	6	0	103	298.335	1	↓ MOL2 SDF SMILES Flexibase

4995650

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Botryodiplodin Botryodiplodin

Find On: PubMed — Wikipedia — Google

Vendors

Chemstep
- 34745

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)	0.16	0.53	-8.15	1	3	0	47	144.17	1	↓ MOL2 SDF SMILES Flexibase

4995651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Botryodiplodin Botryodiplodin

Find On: PubMed — Wikipedia — Google

Vendors

Chemstep
- 34745

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)	0.16	0.59	-8.42	1	3	0	47	144.17	1	↓ MOL2 SDF SMILES Flexibase

4995652

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Botryodiplodin Botryodiplodin

Find On: PubMed — Wikipedia — Google

Vendors

Chemstep
- 34745

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)	0.16	0.67	-6.71	1	3	0	47	144.17	1	↓ MOL2 SDF SMILES Flexibase

4995653

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Botryodiplodin Botryodiplodin

Find On: PubMed — Wikipedia — Google

Vendors

Chemstep
- 34745

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)	0.16	0.59	-7.48	1	3	0	47	144.17	1	↓ MOL2 SDF SMILES Flexibase

5274038

Analogs

16052538
27641322
4098309

Draw Identity 99% 90% 80% 70%

Popular Name: T2 Toxin T2 Toxin

Find On: PubMed — Wikipedia — Google

Vendors

FineTech
- FT-0630470

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)	2.46	8.46	-16.34	1	9	0	121	466.527	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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

    });
</script>