CAS RN: 1551-45-7
Comanic acid ethyl ester
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1551-45-7
- Purity/Analytical Methods: >99.0%
1551-45-7 / ethyl 4-oxopyran-2-carboxylate
Basic Information
CAS
1551-45-7
Multi CAS
No
Molecular Formula
C8H8O4
Molecular Weight
168.150000
Exact Mass
168.042259
SMILES
CCOC(=O)C1=CC(=O)C=CO1
InChI
InChI=1S/C8H8O4/c1-2-11-8(10)7-5-6(9)3-4-12-7/h3-5H,2H2,1H3
InChIKey
YMLYKYFIFFAKJC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
40.93
TPSA
56.51
LogP / Solubility
WLOGP
0.82
MLOGP
0.71
XLogP3
0.6
Consensus LogP
0.71
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.67
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)
-3.17
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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