CAS RN: 514-36-3

Fludrocortisone Acetate Solution, 1.00mg/ml

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  • Product code: LINF810142
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514-36-3 / [2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

Standard CAS: 514-36-3 Multi CAS: Yes

Basic Information

CAS
514-36-3
Multi CAS
Yes
Molecular Formula
C23FH31O6
Molecular Weight
422.500000
Exact Mass
422.210467
InChI
InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1
InChIKey
SYWHXTATXSMDSB-GSLJADNHSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.78
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
105.04
TPSA
100.9

LogP / Solubility

WLOGP
2.44
MLOGP
2.18
XLogP3
1.7
Consensus LogP
2.11
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
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)
-3.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

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