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CAS 1177-87-3 Dexamethasone 21-Acetate molecular structure lightbox
CAS RN: 1177-87-3

Dexamethasone 21-Acetate

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  • Product code: ICTD3628
  • Purity/Analytical Methods: >98.0%(HPLC)
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1177-87-3 / [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

DTXSID70859567 | 9-Fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate | RefChem:1074978

Standard CAS: 1177-87-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1177-87-3
Multi CAS
Yes
Molecular Formula
C24H31FO6
Molecular Weight
434.500000
Exact Mass
434.210467
SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)F)C
InChI
InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1
InChIKey
AKUJBENLRBOFTD-RPRRAYFGSA-N
Synonyms
DTXSID70859567 9-Fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl acetate RefChem:1074978 DTXCID70203985 Dexamethasone-21-acetate

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
109.49
TPSA
100.9

LogP / Solubility

WLOGP
2.47
MLOGP
2.2
XLogP3
2.8
Consensus LogP
2.49
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H317 (47.3%): May cause an allergic skin reaction [Warning Sensitization, Skin] H360 (49.5%): May damage fertility or the unborn child [Danger Reproductive toxicity] H373 (22.6%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P261, P272, P280, P302+P352, P318, P319, P321, P333+P317, P362+P364, P405, and P501

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