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CAS 395683-14-4 Imrecoxib molecular structure lightbox
CAS RN: 395683-14-4

Imrecoxib

  • Product code: SSC-147261
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 395683-14-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

395683-14-4 / 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one

Standard CAS: 395683-14-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
395683-14-4
Multi CAS
No
Molecular Formula
C21H23NO3S
Molecular Weight
369.500000
Exact Mass
369.139865
InChI
InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3
InChIKey
AXMZZGKKZDJGAZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
104.42
TPSA
54.45

LogP / Solubility

WLOGP
3.56
MLOGP
3.15
XLogP3
3.1
Consensus LogP
3.27
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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