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CAS 220991-20-8 LUMIRACOXIB molecular structure lightbox
CAS RN: 220991-20-8

LUMIRACOXIB

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260314 10mg / 50mg / 200mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS220991-20-8
  • Purity/Analytical Methods: >99.0%
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220991-20-8 / 2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetic acid

Standard CAS: 220991-20-8 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
220991-20-8
Multi CAS
No
Molecular Formula
C15H13ClFNO2
Molecular Weight
293.720000
Exact Mass
293.061885
SMILES
CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O
InChI
InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
InChIKey
KHPKQFYUPIUARC-UHFFFAOYSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
77.21
TPSA
49.33

LogP / Solubility

WLOGP
4.16
MLOGP
3.67
XLogP3
4.2
Consensus LogP
4.01
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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