CAS RN: 72016-05-8
1H,1H,2H,3H-NONAFLUOROHEPT-2-EN-1-OL
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS72016-05-8
- Purity/Analytical Methods: >99.0%
72016-05-8 / 4,4,5,5,6,6,7,7,7-nonafluorohept-2-en-1-ol
Basic Information
CAS
72016-05-8
Multi CAS
Yes
Molecular Formula
C7F9H5O
Molecular Weight
276.100000
Exact Mass
276.019668
InChI
InChI=1S/C7H5F9O/c8-4(9,2-1-3-17)5(10,11)6(12,13)7(14,15)16/h1-2,17H,3H2/b2-1+
InChIKey
PJZRJKWUZCHGGW-OWOJBTEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
37.12
TPSA
20.23
LogP / Solubility
WLOGP
3
MLOGP
2.65
XLogP3
3
Consensus LogP
2.88
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.43
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)
-2.27
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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