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ChemSpider ID: |
392059
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Empirical Formula: |
C25H31F3O5S
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Molecular Weight: |
500.5708
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Nominal Mass: |
500
Da
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Average Mass: |
500.5708
Da
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Monoisotopic Mass: |
500.184429
Da
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Systematic Name: |
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
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SMILES: |
O=C(SCF)[C@]3(OC(=O)CC)[C@]2(C[C@H](O)[C@]4(F)[C@@]/1(\C(=C/C(=O)\C=C\1)[C@@H](F)C[C@H]4[C@@H]2C[C@H]3C)C)C
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InChI: |
InChI=1/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1
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InChIKey: |
WMWTYOKRWGGJOA-CENSZEJFBT
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Fluticasone is a potent synthetic corticosteroid often prescribed as treatment for asthma and allergic rhinitis.
The related fluticasone propionate is marketed with the brand names Flixotide (UK) for asthma and Flixonase (UK) for allergic rhinitis by Allen & Hanburys. In the US, it is marketed for asthma as Flovent, and allergic rhinitis as Flonase, by GlaxoSmithKline. GlaxoSmithKline also markets a combination of fluticasone and salmeterol as Advair (US) or Seretide (UK).
The related fluticasone furoate is marketed by GlaxoSmithKline as Veramyst (US) for the treatment of allergic rhinitis.
It is also used as a cream or ointment for the treatment of eczema and psoriasis ( Cutivate or Flutivate).
Read more... or Edit at Wikipedia...
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(6a,11b,16a,17a)-6,9-Difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)androsta-1,4-diene-17-carbothioic Acid S-(Fluoromethyl) Ester
80474-14-2
[RN]
Cutivate [Glaxo Wellcome]
Flixonase [Allen & Hanburys]
[Wiki]
Flixotide [Allen & Hanburys]
[Wiki]
Flonase [Glaxo Wellcome]
[Wiki]
flovent diskus
Flovent DPI
Fluticasone propionate (JAN/USAN)
Flovent
[Wiki]
More...
FLOVENT DISKUS 100
FLOVENT DISKUS 250
FLOVENT DISKUS 50
Flovent HFA
Flunase
Flusonal
Fluspiral
FLUTICASONE PROPIONATE
Flutide
Fluxonal
Skyron
Less...
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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LogP: |
ACD/LogP:
3.73
XLogP:
3.40
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# of Rule of 5 Violations: |
1
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ACD/LogD (pH 5.5): |
3.73
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ACD/LogD (pH 7.4): |
3.73
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ACD/BCF (pH 5.5): |
402.74
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ACD/BCF (pH 7.4): |
402.73
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ACD/KOC (pH 5.5): |
2548.46
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ACD/KOC (pH 7.4): |
2548.45
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#H bond acceptors: |
5
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#H bond donors: |
1
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#Freely Rotating Bonds: |
7
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Polar Surface Area: |
94.97
Å2
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Index of Refraction: |
1.555
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Molar Refractivity: |
121.14
cm3
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Molar Volume: |
377
cm3
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Polarizability: |
48.02
10-24cm3
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Surface Tension: |
48
dyne/cm
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Density: |
1.32
g/cm3
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Flash Point: |
297.5
°C
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Enthalpy of Vaporization: |
97.97
kJ/mol
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Boiling Point: |
568.3
°C at 760 mmHg
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Vapour Pressure: |
2.79E-15
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 6, 1, 0, 1, 2, 23, 3, 4, 0, 4, 3, 2, 1, 1, 9, 2, 0
| Category | Target | PDB Code | LASSO Score |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.04 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.02 |
| Kinases | TK, thymidine kinase | 1kim | 0.01 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
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