CAS RN: 1131345-14-6
Etoricoxib D4
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250827 | 1mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1131345-14-6
- Purity/Analytical Methods: >99.0%
1131345-14-6 / 5-chloro-2-(6-methyl-3-pyridinyl)-3-(2,3,5,6-tetradeuterio-4-methylsulfonylphenyl)pyridine
Etoricoxib D4 | Etoricoxib-d4 | 5-chloro-2-(6-methylpyridin-3-yl)-3-(2,3,5,6-tetradeuterio-4-methylsulfonylphenyl)pyridine
Basic Information
CAS
1131345-14-6
Multi CAS
Yes
Molecular Formula
C18H15ClN2O2S
Molecular Weight
362.900000
Exact Mass
362.079384
SMILES
[2H]C1=C(C(=C(C(=C1C2=C(N=CC(=C2)Cl)C3=CN=C(C=C3)C)[2H])[2H])S(=O)(=O)C)[2H]
InChI
InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3/i5D,6D,7D,8D
InChIKey
MNJVRJDLRVPLFE-KDWZCNHSSA-N
Synonyms
Etoricoxib D4
Etoricoxib-d4
5-chloro-2-(6-methylpyridin-3-yl)-3-(2,3,5,6-tetradeuterio-4-methylsulfonylphenyl)pyridine
C18H15ClN2O2S
orb1709724
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
18
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
95.76
TPSA
59.92
LogP / Solubility
WLOGP
4.18
MLOGP
3.69
XLogP3
3.3
Consensus LogP
3.72
Log S (ESOL)
-5.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.82
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.94
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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