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CAS 139272-66-5 Aceclofenac Methyl Ester molecular structure lightbox
CAS RN: 139272-66-5

Aceclofenac Methyl Ester

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  • Product code: starshine_CAS139272-66-5
  • Purity/Analytical Methods: >99.0%
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139272-66-5 / (2-methoxy-2-oxoethyl) 2-[2-(2,6-dichloroanilino)phenyl]acetate

Standard CAS: 139272-66-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
139272-66-5
Multi CAS
No
Molecular Formula
C17H15Cl2NO4
Molecular Weight
368.200000
Exact Mass
367.037813
SMILES
COC(=O)COC(=O)CC1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C17H15Cl2NO4/c1-23-16(22)10-24-15(21)9-11-5-2-3-8-14(11)20-17-12(18)6-4-7-13(17)19/h2-8,20H,9-10H2,1H3
InChIKey
CYRWXOBAPNKPIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
92.87
TPSA
64.63

LogP / Solubility

WLOGP
4
MLOGP
3.54
XLogP3
4.6
Consensus LogP
4.05
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.09
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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