CAS RN: 94159-84-9
1H,1H,2H,3H,3H-PERFLUOROUNDECAN-1,2-DIOL
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- Product code: starshine_CAS94159-84-9
- Purity/Analytical Methods: >99.0%
94159-84-9 / 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol
Basic Information
CAS
94159-84-9
Multi CAS
No
Molecular Formula
C11F17H7O2
Molecular Weight
494.140000
Exact Mass
494.017458
InChI
InChI=1S/C11H7F17O2/c12-4(13,1-3(30)2-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3,29-30H,1-2H2
InChIKey
CGRIOEGIXRPCJU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
1
Rotatable bonds
9
H-bond acceptors
2
H-bond donors
2
Molar refractivity
58.39
TPSA
40.46
LogP / Solubility
WLOGP
4.74
MLOGP
4.21
XLogP3
5.1
Consensus LogP
4.68
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.89
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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