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Quick Search ZINC ID or SMILES

Synonyms (13)
Vendors (11)
Annotations (6)
Representations (1)
Notes (7)
Targets (0)
Clustered (0)
Reactome (0)
Rings (0)
Analogs (17)

ZINC03977768

3977768

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since	Heavy atoms	Benign functionality
October 28^th, 2005	32	No

Popular Name: CLOBETASOL PROPIONATE CLOBETASOL PROPIONATE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 25122-46-7 , 25122-46-7, 25122-41-2 [c , 25122-46-7, 25122-41-2 [clobetasol]

Other Names:

(8xi,11beta,14xi,16beta)-21-chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate

BRD-A26095496-001-02-4

Clobetasol (O-propionate)

Propionic acid (9R,10S,11S,13S,16S,17R)-17-(2-chloro-acetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl ester

SMILES:

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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)	3.68	10.66	-16.2	1	5	0	81	466.977	5	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
biological_use	Antiinflammatory	ZereneX Building Blocks
biological_use	Antiallergic agent	IBScreen Bioactives
biological_use	Antiinflammatory	IBScreen Bioactives IBScreen Bioactives
mechanism	Corticosteroid	ZereneX Building Blocks
biological_use	Dermatological agent	IBScreen Bioactives
Therapy	glucocorticoid, antiinflammatory	SMDC Pharmakon
biological_use	Used to treat eczema and psoriasis	IBScreen Bioactives

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )

Zinc Item 4245600

Zinc Item 4245600

Analogs

33943580
39299407
3977768

Popular Name: BRD-A63894585-001-03-4 BRD-A63894585-001-03-4

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	3.68	10.71	-22.94	1	5	0	81	466.977	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC04245600

Zinc Item 8035326

Zinc Item 8035326

Analogs

3872102

Popular Name: [17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocycl [17-(2-chloroacetyl)-9-fluoro-11…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	3.68	9.78	-14.89	1	5	0	81	466.977	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC08035326

Zinc Item 8664615

Zinc Item 8664615

Analogs

3872102

Popular Name: 25122-46-7; Clobetasol propionate; Prestwick_25 25122-46-7; Clobetasol propionat…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	3.68	1.91	-19.3	1	5	0	80	466.977	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC08664615

Zinc Item 13704592

Zinc Item 13704592

Analogs

3872102

Popular Name: [(8R,9R,10R,11S,13S,14R,16S,17S)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6, [(8R,9R,10R,11S,13S,14R,16S,17S)…

Find On: PubMed — Wikipedia — Google

Vendors

PubChem
- 24867307

Draw Identity 99% 90% 80% 70%

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)	3.68	10.79	-16.88	1	5	0	81	466.977	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC13704592

Zinc Item 33943580

Zinc Item 33943580

Analogs

3872102

Popular Name: 25122-46-7; Clobetasol propionate; Prestwick_25 25122-46-7; Clobetasol propionat…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	3.68	10.35	-16.06	1	5	0	81	466.977	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC33943580

Zinc Item 39299407

Zinc Item 39299407

Analogs

4245600

Popular Name: [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6, [(8S,9R,10S,11S,13S,14S,16R,17R)…

Find On: PubMed — Wikipedia — Google

Vendors

SureChEMBL
- SCHEMBL5577908
- SCHEMBL11052078

Draw Identity 99% 90% 80% 70%

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)	3.68	10.85	-18.7	1	5	0	81	466.977	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC39299407

Zinc Item 40828129

Zinc Item 40828129

Analogs

3872102

Popular Name: [(8S,9S,10S,11S,13S,14R,16S,17S)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6, [(8S,9S,10S,11S,13S,14R,16S,17S)…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	4.23	10.17	-13.32	1	5	0	81	481.004	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC40828129

Zinc Item 40828132

Zinc Item 40828132

Analogs

3872102

Popular Name: [(8S,9S,10S,11S,13S,14S,16S,17S)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6, [(8S,9S,10S,11S,13S,14S,16S,17S)…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	4.23	10.45	-12.12	1	5	0	81	481.004	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC40828132

Zinc Item 40828135

Zinc Item 40828135

Analogs

3872102

Popular Name: [(8R,9S,10S,11S,13S,14R,16S,17S)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6, [(8R,9S,10S,11S,13S,14R,16S,17S)…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	4.23	10.4	-14.16	1	5	0	81	481.004	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC40828135

Zinc Item 40828138

Zinc Item 40828138

Analogs

3872102

Popular Name: [(8R,9S,10S,11S,13S,14S,16S,17S)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6, [(8R,9S,10S,11S,13S,14S,16S,17S)…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	4.23	10.53	-13.84	1	5	0	81	481.004	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC40828138

Zinc Item 3872105

Zinc Item 3872105

Analogs

3977765
3977766
3977767
3977768
4245600

Popular Name: Clobetasol propionate Clobetasol propionate

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	3.68	1.88	-13.85	1	5	0	80	466.977	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC03872105

Zinc Item 3872104

Zinc Item 3872104

Analogs

3977765
3977766
3977767
3977768
4245600

Popular Name: Clobetasol propionate Clobetasol propionate

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	3.68	1.88	-17.11	1	5	0	80	466.977	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC03872104

Zinc Item 3872103

Zinc Item 3872103

Analogs

3977765
3977766
3977767
3977768
4245600

Popular Name: Clobetasol propionate Clobetasol propionate

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	3.68	1.77	-13.3	1	5	0	80	466.977	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC03872103

Zinc Item 3872102

Zinc Item 3872102

Analogs

3977765
3977766
3977767
3977768
4245600

Popular Name: Clobetasol propionate Clobetasol propionate

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	3.68	1.83	-18.95	1	5	0	80	466.977	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC03872102

Zinc Item 3977767

Zinc Item 3977767

Analogs

3977768
4245600
8035326
8664615
13704592

Popular Name: Clobetasol propionate Clobetasol propionate

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	3.68	10.83	-15.33	1	5	0	81	466.977	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC03977767

Zinc Item 3977766

Zinc Item 3977766

Analogs

3977767
3977768
4245600
8035326
8664615

Popular Name: CLOBETASOL PROPIONATE CLOBETASOL PROPIONATE

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	3.68	10.91	-13.57	1	5	0	81	466.977	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC03977766

Zinc Item 3977765

Zinc Item 3977765

Analogs

3977766
3977767
3977768
4245600
8035326

Popular Name: CLOBETASOL PROPIONATE CLOBETASOL PROPIONATE

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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)	3.68	10.49	-14.82	1	5	0	81	466.977	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC03977765

Synonyms (13)
Vendors (11)
Annotations (6)
Representations (1)
Notes (7)
Targets (0)
Clustered (0)
Reactome (0)
Rings (0)
Analogs (17)