CAS RN: 53005-42-8
2-(1,1,2,3,3,3-HEXAFLUOROPROPYL)TETRAHYDROFURAN
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS53005-42-8
- Purity/Analytical Methods: >99.0%
53005-42-8 / 2-(1,1,2,3,3,3-hexafluoropropyl)oxolane
Basic Information
CAS
53005-42-8
Multi CAS
No
Molecular Formula
C7F6H8O
Molecular Weight
222.130000
Exact Mass
222.047934
InChI
InChI=1S/C7H8F6O/c8-5(7(11,12)13)6(9,10)4-2-1-3-14-4/h4-5H,1-3H2
InChIKey
LUFBQXOWLQEASN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
34.87
TPSA
9.23
LogP / Solubility
WLOGP
2.7
MLOGP
2.38
XLogP3
2.8
Consensus LogP
2.63
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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