CAS RN: 181696-35-5
Valdecoxib IMpurity D
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250502 | 25mg / 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: starshine_CAS181696-35-5
- Purity/Analytical Methods: >99.0%
181696-35-5 / 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonic acid
Basic Information
CAS
181696-35-5
Multi CAS
No
Molecular Formula
C16H13NO4S
Molecular Weight
315.300000
Exact Mass
315.056529
SMILES
CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C16H13NO4S/c1-11-15(12-7-9-14(10-8-12)22(18,19)20)16(17-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H,18,19,20)
InChIKey
LLWOSCPRJRUVST-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
81.93
TPSA
80.4
LogP / Solubility
WLOGP
3.56
MLOGP
3.15
XLogP3
2.8
Consensus LogP
3.17
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11
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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