CAS RN: 150225-00-6
1H,1H,2H,2H,3H,3H-PERFLUOROUNDECYL ACETATE
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS150225-00-6
- Purity/Analytical Methods: >99.0%
150225-00-6 / 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl acetate
Basic Information
CAS
150225-00-6
Multi CAS
No
Molecular Formula
C13H9F17O2
Molecular Weight
520.180000
Exact Mass
520.033108
SMILES
CC(=O)OCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H9F17O2/c1-5(31)32-4-2-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2-4H2,1H3
InChIKey
SMQMUBNEBGDJAY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Fraction Csp3
0.92
Rotatable bonds
10
H-bond acceptors
2
Molar refractivity
66.55
TPSA
26.3
LogP / Solubility
WLOGP
6.34
MLOGP
5.62
XLogP3
6.6
Consensus LogP
6.19
Log S (ESOL)
-6.4
Class (ESOL)
Insoluble
Log S (Ali)
-8.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.5
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)
-1.39
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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