CAS RN: 25095-94-7
9-OXO-9H-THIOXANTHENE-2-CARBOXYLIC ACID
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.20251030 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS25095-94-7
- Purity/Analytical Methods: >99.0%
25095-94-7 / 9-oxothioxanthene-2-carboxylic acid
Basic Information
CAS
25095-94-7
Multi CAS
No
Molecular Formula
C14H8O3S
Molecular Weight
256.280000
Exact Mass
256.019415
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(S2)C=CC(=C3)C(=O)O
InChI
InChI=1S/C14H8O3S/c15-13-9-3-1-2-4-11(9)18-12-6-5-8(14(16)17)7-10(12)13/h1-7H,(H,16,17)
InChIKey
PPFNJKRRFYQNLD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.56
TPSA
54.37
LogP / Solubility
WLOGP
3.11
MLOGP
2.75
XLogP3
3.7
Consensus LogP
3.19
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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- Product Code: starshine_CAS25108-33-2
- Purity/Analytical method: >99.0%
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