CAS RN: 28028-62-8
2-Propenoic acid, 3-(4-hydroxy-3-Methoxyphenyl)-, ethyl ester, (2E)-
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS28028-62-8
- Purity/Analytical Methods: >99.0%
28028-62-8 / ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Basic Information
CAS
28028-62-8
Multi CAS
Yes
Molecular Formula
C12H14O4
Molecular Weight
222.240000
Exact Mass
222.089209
InChI
InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3
InChIKey
ATJVZXXHKSYELS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
60.33
TPSA
55.76
LogP / Solubility
WLOGP
1.98
MLOGP
1.74
XLogP3
2.2
Consensus LogP
1.97
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly 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)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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