CAS RN: 2469274-10-8
9H-Xanthene-1-carbonitrile, 6-(methylsulfonyl)-7-nitro-9-oxo-
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251226 | 25mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2469274-10-8
- Purity/Analytical Methods: >99.0%
2469274-10-8 / 6-methylsulfonyl-7-nitro-9-oxoxanthene-1-carbonitrile
Basic Information
CAS
2469274-10-8
Multi CAS
No
Molecular Formula
C15H8N2O6S
Molecular Weight
344.300000
Exact Mass
344.010307
SMILES
CS(=O)(=O)C1=C(C=C2C(=C1)OC3=CC=CC(=C3C2=O)C#N)[N+](=O)[O-]
InChI
InChI=1S/C15H8N2O6S/c1-24(21,22)13-6-12-9(5-10(13)17(19)20)15(18)14-8(7-16)3-2-4-11(14)23-12/h2-6H,1H3
InChIKey
ORMGQOLIUNXMEI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
14
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
7
Molar refractivity
84.47
TPSA
131.28
LogP / Solubility
WLOGP
2.13
MLOGP
1.89
XLogP3
1.7
Consensus LogP
1.91
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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