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CAS 86401-95-8 Methylprednisolone aceponate molecular structure lightbox
CAS RN: 86401-95-8

Methylprednisolone aceponate

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  • Product code: starshine_CAS86401-95-8
  • Purity/Analytical Methods: >99.0%
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86401-95-8 / [(6S,8S,9S,10R,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

Standard CAS: 86401-95-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
86401-95-8
Multi CAS
Yes
Molecular Formula
C27H36O7
Molecular Weight
472.600000
Exact Mass
472.246103
InChI
InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1
InChIKey
DALKLAYLIPSCQL-YPYQNWSCSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.7
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
123.31
TPSA
106.97

LogP / Solubility

WLOGP
3.34
MLOGP
2.97
XLogP3
3.8
Consensus LogP
3.37
Log S (ESOL)
-4.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.1
Class (SILICOS-IT)
Insoluble

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)
-3.23

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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