CAS RN: 65143-37-5

2-(4-Methylphenyl)-2-oxoethyl acetate

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  • Product code: starshine_CAS65143-37-5
  • Purity/Analytical Methods: >99.0%
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65143-37-5 / [2-(4-methylphenyl)-2-oxoethyl] acetate

Standard CAS: 65143-37-5 Multi CAS: No

Basic Information

CAS
65143-37-5
Multi CAS
No
Molecular Formula
C11H12O3
Molecular Weight
192.210000
Exact Mass
192.078644
InChI
InChI=1S/C11H12O3/c1-8-3-5-10(6-4-8)11(13)7-14-9(2)12/h3-6H,7H2,1-2H3
InChIKey
GMGKFZCRKFZPMC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
52.14
TPSA
43.37

LogP / Solubility

WLOGP
1.74
MLOGP
1.53
XLogP3
1.9
Consensus LogP
1.72
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately 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)
-2.66

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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