CAS RN: 856095-68-6
O-Pyruvoylsalicylic acid hydrate
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.20250510 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS856095-68-6
- Purity/Analytical Methods: >99.0%
856095-68-6 / 2-(2-oxopropanoyloxy)benzoic acid
Basic Information
CAS
856095-68-6
Multi CAS
Yes
Molecular Formula
C10H8O5
Molecular Weight
208.170000
Exact Mass
208.037173
InChI
InChI=1S/C10H8O5/c1-6(11)10(14)15-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,12,13)
InChIKey
ULWCDKMLERRCJA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.72
TPSA
80.67
LogP / Solubility
WLOGP
0.88
MLOGP
0.77
XLogP3
1.1
Consensus LogP
0.92
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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