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CAS 133609-46-8 HFPO PENTAMER, METHYL ESTER molecular structure lightbox
CAS RN: 133609-46-8

HFPO PENTAMER, METHYL ESTER

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  • Product code: starshine_CAS133609-46-8
  • Purity/Analytical Methods: >99.0%
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133609-46-8 / methyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propanoate

Standard CAS: 133609-46-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133609-46-8
Multi CAS
No
Molecular Formula
C16H3F29O6
Molecular Weight
842.140000
Exact Mass
841.946655
SMILES
COC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F)(F)F)F
InChI
InChI=1S/C16H3F29O6/c1-47-2(46)3(17,8(23,24)25)48-14(40,41)5(20,10(29,30)31)50-16(44,45)7(22,12(35,36)37)51-15(42,43)6(21,11(32,33)34)49-13(38,39)4(18,19)9(26,27)28/h1H3
InChIKey
XCSZRHBSQLYKOK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Fraction Csp3
0.94
Rotatable bonds
13
H-bond acceptors
6
Molar refractivity
86.72
TPSA
63.22

LogP / Solubility

WLOGP
8.71
MLOGP
7.74
XLogP3
10.1
Consensus LogP
8.85
Log S (ESOL)
-9.69
Class (ESOL)
Insoluble
Log S (Ali)
-12.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.92
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.68

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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