CAS RN: 5534-13-4
9-fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17-propionate
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- Product code: starshine_CAS5534-13-4
- Purity/Analytical Methods: >99.0%
5534-13-4 / [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
Basic Information
CAS
5534-13-4
Multi CAS
Yes
Molecular Formula
C25FH33O6
Molecular Weight
448.500000
Exact Mass
448.226117
InChI
InChI=1S/C25H33FO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,14,17-19,27,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
InChIKey
ITYMTTQVNYAJAA-XGQKBEPLSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Fraction Csp3
0.72
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
114.11
TPSA
100.9
LogP / Solubility
WLOGP
2.86
MLOGP
2.54
XLogP3
2.6
Consensus LogP
2.67
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
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
Yes
Log Kp (skin permeation)
-3.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7
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