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)	1.22	5.36	-10.23	4	7	0	102	286.339	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.22	5.75	-28.77	5	7	1	103	287.347	4	↓ MOL2 SDF SMILES Flexibase

2015927

Analogs

4400

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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	5.28	-10.07	4	7	0	102	286.339	4	↓ MOL2 SDF SMILES Flexibase

861

Analogs

189385
1676342

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Popular Name: ACEDAPSONE ACEDAPSONE

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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	3.04	-20.08	2	6	0	92	332.381	4	↓ MOL2 SDF SMILES Flexibase

18274777

Analogs

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Popular Name: Acetaminophen Acetaminophen

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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)	0.68	0.54	-10.06	2	3	0	49	151.165	1	↓ MOL2 SDF SMILES Flexibase

3813042

Analogs

4217364

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Popular Name: Acetazolamide Acetazolamide

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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)	-1.15	-4.36	-19.16	3	7	0	115	222.251	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.15	-3.88	-51.46	2	7	-1	113	221.243	2	↓ MOL2 SDF SMILES Flexibase

4658603

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)	-0.86	-1.54	-12.98	2	3	0	49	75.067	0	↓ MOL2 SDF SMILES Flexibase

3079336

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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)	-3.56	6.42	-34.1	0	3	1	26	146.21	4	↓ MOL2 SDF SMILES Flexibase

1530555

Analogs

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Popular Name: Acyclovir Acyclovir

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And 84 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)	-1.61	-0.6	-19.69	4	8	0	119	225.208	4	↓ MOL2 SDF SMILES Flexibase

882

Analogs

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Popular Name: Adenine Adenine

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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)	0.24	2.02	-9.53	3	5	0	80	135.13	0	↓ MOL2 SDF SMILES Flexibase

2169830

Analogs

3201876
3201878
3830179
3978047
3978049

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Popular Name: Adenosine Adenosine

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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	-4.39	-15.03	5	9	0	140	267.245	2	↓ MOL2 SDF SMILES Flexibase

34781660

Analogs

2576822

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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)	0.28	-1.96	-11.03	3	4	0	70	181.191	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.28	-1.03	-43.78	2	4	-1	72	180.183	3	↓ MOL2 SDF SMILES Flexibase

15449289

Analogs

36378486
4172330
4245690

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MicroSource US Drugs
- 01505125
MicroSource Pharmakon
- 01505125

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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)	4.52	12.1	-15.92	1	7	0	107	521.05	8	↓ MOL2 SDF SMILES Flexibase

15449288

Analogs

36378486
4172330
4245690

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Vendors

MicroSource US Drugs
- 01505125
MicroSource Pharmakon
- 01505125

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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)	4.52	12.28	-17.57	1	7	0	107	521.05	8	↓ MOL2 SDF SMILES Flexibase

36378486

Analogs

4245690
8035403
15449288

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MicroSource US Drugs
- 01505125
MicroSource Pharmakon
- 01505125

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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)	4.52	12.98	-17.1	1	7	0	107	521.05	8	↓ MOL2 SDF SMILES Flexibase

8035403

Analogs

15449288
15449289
36378486
4172330
4245690

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Vendors

MicroSource US Drugs
- 01505125
MicroSource Pharmakon
- 01505125

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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)	4.52	13.57	-21.14	1	7	0	107	521.05	8	↓ MOL2 SDF SMILES Flexibase

15449338

Analogs

4172334

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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	13.39	-10.56	0	4	0	53	448.603	2	↓ MOL2 SDF SMILES Flexibase

15449337

Analogs

4172334

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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	12.05	-8.91	0	4	0	53	448.603	2	↓ MOL2 SDF SMILES Flexibase

39741206

Analogs

4172334

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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	13.26	-10.21	0	4	0	53	448.603	2	↓ MOL2 SDF SMILES Flexibase

39741209

Analogs

4172334

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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	13.29	-8.77	0	4	0	53	448.603	2	↓ MOL2 SDF SMILES Flexibase

1843029

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	-11.05	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

Draw Identity 99% 90% 80% 70%

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

13298313

Analogs

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Popular Name: Allopurinol Allopurinol

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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)	-0.53	0.97	-12.87	2	5	0	74	136.114	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.08	-1.12	-39.12	1	5	-1	78	135.106	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.08	-0.99	-43.93	1	5	-1	78	135.106	↓ MOL2 SDF SMILES Flexibase

3871492

Analogs

4095858
5765114
5765115
5921400
9213625

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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)	9.04	15.88	-4.71	1	2	0	29	430.717	12	↓ MOL2 SDF SMILES Flexibase

2083220

Analogs

4095858
5765114
5765115
5921400
9213625

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Popular Name: Vitamin E Vitamin E

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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)	9.04	15.94	-4.65	1	2	0	29	430.717	12	↓ MOL2 SDF SMILES Flexibase

3871493

Analogs

4095858
5765114
5765115
5921400
9213625

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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)	9.04	15.87	-4.66	1	2	0	29	430.717	12	↓ MOL2 SDF SMILES Flexibase

3871494

Analogs

4095858
5765114
5765115
5921400
9213625

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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)	9.04	15.93	-4.75	1	2	0	29	430.717	12	↓ MOL2 SDF SMILES Flexibase

3871495

Analogs

4172337
11616507
11616508
34581557

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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)	8.96	19.84	-8.46	0	3	0	36	472.754	14	↓ MOL2 SDF SMILES Flexibase

3871496

Analogs

4172337
11616507
11616508
34581557

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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)	8.96	19.81	-8.63	0	3	0	36	472.754	14	↓ MOL2 SDF SMILES Flexibase

3871497

Analogs

4172337
11616507
11616508
34581557

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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)	8.96	19.83	-8.59	0	3	0	36	472.754	14	↓ MOL2 SDF SMILES Flexibase

3871498

Analogs

4172337
11616507
11616508
34581557

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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)	8.96	19.8	-8.64	0	3	0	36	472.754	14	↓ MOL2 SDF SMILES Flexibase

2037170

Analogs

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Popular Name: Althiazide Althiazide

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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)	1.10	-2.27	-17.08	4	7	0	118	383.904	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	-2.56	-44.98	3	7	-1	120	382.896	5	↓ MOL2 SDF SMILES Flexibase

2037169

Analogs

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Popular Name: Althiazide Althiazide

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And 4 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)	1.10	-2.26	-17.43	4	7	0	118	383.904	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	-2.57	-45.41	3	7	-1	120	382.896	5	↓ MOL2 SDF SMILES Flexibase

11677097

Analogs

1727
3814420

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Popular Name: ALTRENOGEST ALTRENOGEST

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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)	3.62	0.32	-8.26	1	2	0	37	310.437	2	↓ MOL2 SDF SMILES Flexibase

4214784

Analogs

4655076
4655077
4655081
4655082
4655083

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Popular Name: ALTRENOGEST ALTRENOGEST

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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)	3.62	8.8	-8.13	1	2	0	37	310.437	2	↓ MOL2 SDF SMILES Flexibase

15449348

Analogs

1727
3814420

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Popular Name: ALTRENOGEST ALTRENOGEST

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Vendors

MicroSource US Drugs
- 01505703
MicroSource Pharmakon
- 01505703

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)	3.62	8.6	-8.08	1	2	0	37	310.437	2	↓ MOL2 SDF SMILES Flexibase

15449349

Analogs

1727
3814420

Draw Identity 99% 90% 80% 70%

Popular Name: ALTRENOGEST ALTRENOGEST

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Vendors

MicroSource US Drugs
- 01505703
MicroSource Pharmakon
- 01505703

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)	3.62	8.83	-7.89	1	2	0	37	310.437	2	↓ MOL2 SDF SMILES Flexibase

905

Analogs

1900
1446096
1584938
1708611
1708612

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Popular Name: Altretamine Altretamine

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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	11.48	-8.91	0	6	0	48	210.285	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	11.58	-23.57	1	6	1	50	211.293	3	↓ MOL2 SDF SMILES Flexibase

3977775

Analogs

3977776
3977777
3977778

Draw Identity 99% 90% 80% 70%

Popular Name: AMCINONIDE AMCINONIDE

Find On: PubMed — Wikipedia — Google

Vendors

MicroSource US Drugs
- 01503816
MicroSource Pharmakon
- 01503816

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)	3.92	10.46	-13.67	1	7	0	99	502.579	4	↓ MOL2 SDF SMILES Flexibase

3977776

Analogs

3977777
3977778
3977775

Draw Identity 99% 90% 80% 70%

Popular Name: AMCINONIDE AMCINONIDE

Find On: PubMed — Wikipedia — Google

Vendors

MicroSource US Drugs
- 01503816
MicroSource Pharmakon
- 01503816

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)	3.92	11.06	-12.16	1	7	0	99	502.579	4	↓ MOL2 SDF SMILES Flexibase

3977777

Analogs

3977778
3977776
3977775

Draw Identity 99% 90% 80% 70%

Popular Name: Amcinonide Amcinonide

Find On: PubMed — Wikipedia — Google

Vendors

And 8 More

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.92	10.82	-16.69	1	7	0	99	502.579	4	↓ MOL2 SDF SMILES Flexibase

3977778

Analogs

3977777

Draw Identity 99% 90% 80% 70%

Popular Name: AMCINONIDE AMCINONIDE

Find On: PubMed — Wikipedia — Google

Vendors

MicroSource US Drugs
- 01503816
MicroSource Pharmakon
- 01503816

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)	3.92	10.68	-16.79	1	7	0	99	502.579	4	↓ MOL2 SDF SMILES Flexibase

1530856

Analogs

1530855

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Vendors

And 36 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)	0.76	2.19	-10.22	3	4	0	72	232.283	2	↓ MOL2 SDF SMILES Flexibase

1530855

Analogs

1530856

Draw Identity 99% 90% 80% 70%

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Vendors

And 35 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)	0.76	2.15	-10.17	3	4	0	72	232.283	2	↓ MOL2 SDF SMILES Flexibase

13512582

Analogs

43573951
43573952
12495255

Draw Identity 99% 90% 80% 70%

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Vendors

And 30 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)	5.49	10.26	-2.76	0	2	0	12	317.517	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.49	12.27	-36.52	1	2	1	14	318.525	6	↓ MOL2 SDF SMILES Flexibase

13512584

Analogs

43573951
43573952
12495255

Draw Identity 99% 90% 80% 70%

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Vendors

And 30 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)	5.49	10.25	-2.81	0	2	0	12	317.517	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.49	12.27	-36.5	1	2	1	14	318.525	6	↓ MOL2 SDF SMILES Flexibase

934

Analogs

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Popular Name: Amprolium Amprolium

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Vendors

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)	-2.86	6.65	-31.15	2	4	1	56	243.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.86	7.2	-87.24	3	4	2	57	244.342	4	↓ MOL2 SDF SMILES Flexibase

936

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)	0.46	-0.13	-5.91	0	3	0	29	123.159	1	↓ MOL2 SDF SMILES Flexibase

941

Analogs

44699428
44699430

Draw Identity 99% 90% 80% 70%

Popular Name: ANASTROZOLE ANASTROZOLE

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Vendors

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)	2.85	11.46	-17.13	0	5	0	78	293.374	4	↓ MOL2 SDF SMILES Flexibase

967630

Analogs

3632937

Draw Identity 99% 90% 80% 70%

Popular Name: Anethole Anethole

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Vendors

And 46 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)	3.10	5.76	-3.57	0	1	0	9	148.205	2	↓ MOL2 SDF SMILES Flexibase

15951

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Aniracetam Aniracetam

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Vendors

And 26 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)	0.69	5.63	-19.04	0	4	0	47	219.24	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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

    });
</script>