CAS RN: 53724-96-2
2-Benzofurancarboxylic acid, 6-methoxy-3-methyl-, ethyl ester
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS53724-96-2
- Purity/Analytical Methods: >99.0%
53724-96-2 / ethyl 6-methoxy-3-methyl-1-benzofuran-2-carboxylate
Basic Information
CAS
53724-96-2
Multi CAS
No
Molecular Formula
C13H14O4
Molecular Weight
234.250000
Exact Mass
234.089209
InChI
InChI=1S/C13H14O4/c1-4-16-13(14)12-8(2)10-6-5-9(15-3)7-11(10)17-12/h5-7H,4H2,1-3H3
InChIKey
LCPIRYIAFJZJLZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
63.46
TPSA
48.67
LogP / Solubility
WLOGP
2.93
MLOGP
2.58
XLogP3
3.2
Consensus LogP
2.9
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07
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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