CAS RN: 864684-80-0

(4-METHYL-PYRIDIN-2-YLOXY)-ACETIC ACID ETHYL ESTER

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  • Product code: starshine_CAS864684-80-0
  • Purity/Analytical Methods: >99.0%
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864684-80-0 / ethyl 2-[(4-methyl-2-pyridinyl)oxy]acetate

Standard CAS: 864684-80-0 Multi CAS: No

Basic Information

CAS
864684-80-0
Multi CAS
No
Molecular Formula
C10H13NO3
Molecular Weight
195.210000
Exact Mass
195.089543
InChI
InChI=1S/C10H13NO3/c1-3-13-10(12)7-14-9-6-8(2)4-5-11-9/h4-6H,3,7H2,1-2H3
InChIKey
IIWKAJFPIVWVNZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
51.1
TPSA
48.42

LogP / Solubility

WLOGP
1.33
MLOGP
1.17
XLogP3
1.8
Consensus LogP
1.43
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately 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)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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