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CAS 57682-09-4 methyl 2-(4-benzoylphenoxy)acetate molecular structure lightbox
CAS RN: 57682-09-4

methyl 2-(4-benzoylphenoxy)acetate

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Batchno.20250727 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS57682-09-4
  • Purity/Analytical Methods: >99.0%
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57682-09-4 / methyl 2-(4-benzoylphenoxy)acetate

Standard CAS: 57682-09-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
57682-09-4
Multi CAS
No
Molecular Formula
C16H14O4
Molecular Weight
270.280000
Exact Mass
270.089209
InChI
InChI=1S/C16H14O4/c1-19-15(17)11-20-14-9-7-13(8-10-14)16(18)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKey
WAAGUMJODZOKDE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
73.83
TPSA
52.6

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
2.8
Consensus LogP
2.48
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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