CAS RN: 16518-94-8
2-FLUOROPALMITIC ACID
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS16518-94-8
- Purity/Analytical Methods: >99.0%
16518-94-8 / 2-fluorohexadecanoic acid
Basic Information
CAS
16518-94-8
Multi CAS
No
Molecular Formula
C16H31FO2
Molecular Weight
274.410000
Exact Mass
274.230808
SMILES
CCCCCCCCCCCCCCC(C(=O)O)F
InChI
InChI=1S/C16H31FO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)
InChIKey
JGRIJJOLCNCSNX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.94
Rotatable bonds
14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
78.23
TPSA
37.3
LogP / Solubility
WLOGP
5.5
MLOGP
4.85
XLogP3
7.4
Consensus LogP
5.92
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.69
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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