CAS RN: 828-35-3
1H,2H-OCTAFLUOROCYCLOPENTANE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS828-35-3
- Purity/Analytical Methods: >99.0%
828-35-3 / 1,1,2,2,3,3,4,5-octafluorocyclopentane
Basic Information
CAS
828-35-3
Multi CAS
No
Molecular Formula
C5F8H2
Molecular Weight
214.060000
Exact Mass
214.002875
InChI
InChI=1S/C5H2F8/c6-1-2(7)4(10,11)5(12,13)3(1,8)9/h1-2H
InChIKey
QVEJLBREDQLBKB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
1
H-bond acceptors
8
Molar refractivity
24.63
TPSA
0.0000
LogP / Solubility
WLOGP
2.58
MLOGP
2.27
XLogP3
2.8
Consensus LogP
2.55
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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)
-2.19
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
2.5
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- Purity/Analytical method: >99.0%
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