CAS RN: 503627-67-6
Ethyl difluoro(5-methylpyridin-2-yl)acetate
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- Product code: starshine_CAS503627-67-6
- Purity/Analytical Methods: >99.0%
503627-67-6 / ethyl 2,2-difluoro-2-(5-methyl-2-pyridinyl)acetate
Basic Information
CAS
503627-67-6
Multi CAS
No
Molecular Formula
C10F2H11NO2
Molecular Weight
215.200000
Exact Mass
215.075785
InChI
InChI=1S/C10H11F2NO2/c1-3-15-9(14)10(11,12)8-5-4-7(2)6-13-8/h4-6H,3H2,1-2H3
InChIKey
GLDYXVMCPYSRND-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
49.5
TPSA
39.19
LogP / Solubility
WLOGP
2.04
MLOGP
1.8
XLogP3
2.1
Consensus LogP
1.98
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
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)
-2.58
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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