CAS RN: 913689-08-4
2-(2,7-Difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic 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.20260323 | 25mg / 50mg / 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS913689-08-4
- Purity/Analytical Methods: >99.0%
913689-08-4 / 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
Basic Information
CAS
913689-08-4
Multi CAS
No
Molecular Formula
C20F2H10O5
Molecular Weight
368.300000
Exact Mass
368.049630
InChI
InChI=1S/C20H10F2O5/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26/h1-8,23H,(H,25,26)
InChIKey
VGIRNWJSIRVFRT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
20
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
93.08
TPSA
87.74
LogP / Solubility
WLOGP
4.25
MLOGP
3.76
XLogP3
2.9
Consensus LogP
3.64
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.65
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
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.95
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
3
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