CAS RN: 544686-21-7
CELECOXIB-D7
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251127 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS544686-21-7
- Purity/Analytical Methods: >99.0%
544686-21-7 / 4-[5-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Basic Information
CAS
544686-21-7
Multi CAS
Yes
Molecular Formula
C17F3H14N3O2S
Molecular Weight
388.400000
Exact Mass
388.119820
InChI
InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)/i1D3,2D,3D,4D,5D
InChIKey
RZEKVGVHFLEQIL-AAYPNNLASA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
17
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.11
TPSA
77.98
LogP / Solubility
WLOGP
3.51
MLOGP
3.11
XLogP3
3.4
Consensus LogP
3.34
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
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)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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