CAS RN: 3044-56-2
Ethyl 3,4,5-trimethoxybenzoylacetate
Product Availability
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2 package records2 with current stock1 grade group
- Product code: LINE921078
3044-56-2 / ethyl 3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate
Basic Information
CAS
3044-56-2
Multi CAS
Yes
Molecular Formula
C14H18O6
Molecular Weight
282.290000
Exact Mass
282.110338
InChI
InChI=1S/C14H18O6/c1-5-20-13(16)8-10(15)9-6-11(17-2)14(19-4)12(7-9)18-3/h6-7H,5,8H2,1-4H3
InChIKey
VEYNISLTHXQSGU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
71.68
TPSA
71.06
LogP / Solubility
WLOGP
1.85
MLOGP
1.64
XLogP3
1.9
Consensus LogP
1.8
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
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)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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