CAS RN: 886497-98-9
2-FLUORO-5-(TRIFLUOROMETHOXY)PHENYLACETIC ACID
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- Product code: starshine_CAS886497-98-9
- Purity/Analytical Methods: >99.0%
886497-98-9 / 2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetic acid
Basic Information
CAS
886497-98-9
Multi CAS
No
Molecular Formula
C9F4H6O3
Molecular Weight
238.140000
Exact Mass
238.025307
InChI
InChI=1S/C9H6F4O3/c10-7-2-1-6(16-9(11,12)13)3-5(7)4-8(14)15/h1-3H,4H2,(H,14,15)
InChIKey
PYCWSPHSXHTRQT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.42
TPSA
46.53
LogP / Solubility
WLOGP
2.35
MLOGP
2.07
XLogP3
2.7
Consensus LogP
2.37
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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