CAS RN: 35910-59-9
DIMETHYL PERFLUORO-3,6,9-TRIOXAUNDECANE-1,11-DIOATE
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- Product code: starshine_CAS35910-59-9
- Purity/Analytical Methods: >99.0%
35910-59-9 / methyl 2-[2-[2-(1,1-difluoro-2-methoxy-2-oxoethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetate
Basic Information
CAS
35910-59-9
Multi CAS
No
Molecular Formula
C10F12H6O7
Molecular Weight
466.130000
Exact Mass
465.992191
InChI
InChI=1S/C10H6F12O7/c1-25-3(23)5(11,12)27-7(15,16)9(19,20)29-10(21,22)8(17,18)28-6(13,14)4(24)26-2/h1-2H3
InChIKey
WLUWVVHUMQEZQT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.8
Rotatable bonds
10
H-bond acceptors
7
Molar refractivity
56.97
TPSA
80.29
LogP / Solubility
WLOGP
2.94
MLOGP
2.62
XLogP3
4.2
Consensus LogP
3.25
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.33
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)
-3.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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