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CAS 2392-39-4 Dexamethasone 21-phosphate disodium salt molecular structure lightbox
CAS RN: 2392-39-4

Dexamethasone 21-phosphate disodium salt

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  • Product code: starshine_CAS2392-39-4
  • Purity/Analytical Methods: >99.0%
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2392-39-4 / disodium;[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] phosphate

Standard CAS: 2392-39-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2392-39-4
Multi CAS
No
Molecular Formula
C22H28FNa2O8P
Molecular Weight
516.400000
Exact Mass
516.130122
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)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]
InChI
InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1
InChIKey
PLCQGRYPOISRTQ-FCJDYXGNSA-L

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.73
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
2
Molar refractivity
106.42
TPSA
147.02

LogP / Solubility

WLOGP
-5.24
MLOGP
-4.58
XLogP3
-5.24
Consensus LogP
-5.02
Log S (ESOL)
0.53
Class (ESOL)
Highly soluble
Log S (Ali)
-0.01
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.86
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-9.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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