CAS RN: 93097-22-4
Ethyl 7-Methoxy-4-oxo-4H-chroMene-3-carboxylate
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS93097-22-4
- Purity/Analytical Methods: >99.0%
93097-22-4 / ethyl 7-methoxy-4-oxochromene-3-carboxylate
Basic Information
CAS
93097-22-4
Multi CAS
Yes
Molecular Formula
C13H12O5
Molecular Weight
248.230000
Exact Mass
248.068473
InChI
InChI=1S/C13H12O5/c1-3-17-13(15)10-7-18-11-6-8(16-2)4-5-9(11)12(10)14/h4-7H,3H2,1-2H3
InChIKey
LEMLUKKJKAGIEG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
64.99
TPSA
65.74
LogP / Solubility
WLOGP
1.98
MLOGP
1.75
XLogP3
1.9
Consensus LogP
1.88
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83
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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