CAS RN: 80705-13-1
2H,2H,3H,3H-PERFLUOROHEPTANOIC ACID
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS80705-13-1
- Purity/Analytical Methods: >99.0%
80705-13-1 / 4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid
Basic Information
CAS
80705-13-1
Multi CAS
No
Molecular Formula
C7F9H5O2
Molecular Weight
292.100000
Exact Mass
292.014583
InChI
InChI=1S/C7H5F9O2/c8-4(9,2-1-3(17)18)5(10,11)6(12,13)7(14,15)16/h1-2H2,(H,17,18)
InChIKey
QWHCZVLZUPZGSI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.86
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
37.77
TPSA
37.3
LogP / Solubility
WLOGP
3.32
MLOGP
2.93
XLogP3
3.2
Consensus LogP
3.15
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly 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)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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