CAS RN: 135643-82-2
Methyl tetrahydropyranyloxyacetate
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5 package records1 with current stock1 grade group
- Product code: starshine_CAS135643-82-2
- Purity/Analytical Methods: >99.0%
135643-82-2 / methyl 2-(oxan-2-yloxy)acetate
Basic Information
CAS
135643-82-2
Multi CAS
No
Molecular Formula
C8H14O4
Molecular Weight
174.190000
Exact Mass
174.089209
SMILES
COC(=O)COC1CCCCO1
InChI
InChI=1S/C8H14O4/c1-10-7(9)6-12-8-4-2-3-5-11-8/h8H,2-6H2,1H3
InChIKey
XWLKUYMAKPMCBD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
41.56
TPSA
44.76
LogP / Solubility
WLOGP
0.7
MLOGP
0.62
XLogP3
0.9
Consensus LogP
0.74
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
Class (SILICOS-IT)
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)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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