CAS RN: 7560-49-8
3,4,5-Trimethoxybenzeneacrylic acid methyl ester
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS7560-49-8
- Purity/Analytical Methods: >99.0%
7560-49-8 / methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
Basic Information
CAS
7560-49-8
Multi CAS
Yes
Molecular Formula
C13H16O5
Molecular Weight
252.260000
Exact Mass
252.099774
InChI
InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5+
InChIKey
KLXHCGFNNUQTEY-AATRIKPKSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
67.15
TPSA
53.99
LogP / Solubility
WLOGP
1.9
MLOGP
1.68
XLogP3
2.1
Consensus LogP
1.89
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.48
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)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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