CAS RN: 53164-05-9
Acemetacin
Product Availability
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4 package records4 with current stock2 grade groups
- Product code: ICTA2452
- Purity/Analytical Methods: >98.0%(GC)(T)
53164-05-9 / 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetic acid
Basic Information
CAS
53164-05-9
Multi CAS
Yes
Molecular Formula
C21H18CLNO6
Molecular Weight
415.800000
Exact Mass
415.082265
InChI
InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)
InChIKey
FSQKKOOTNAMONP-UHFFFAOYSA-N
Physical Properties
Melting Point
151.5ºC
Boiling Point
637ºC
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
106.71
TPSA
94.83
LogP / Solubility
WLOGP
3.47
MLOGP
3.08
XLogP3
4.2
Consensus LogP
3.58
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.96
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
