CAS RN: 1313613-09-0
AMZ30
Product Availability
Choose a grade to view its available package options.
10 package records9 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250316 | 1mg / 5mg / 10mg | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS1313613-09-0
- Purity/Analytical Methods: >99.0%
1313613-09-0 / (E)-2-(4-fluorophenyl)sulfonyl-3-[1-(3-nitrophenyl)sulfonylpyrrol-2-yl]prop-2-enenitrile
Basic Information
CAS
1313613-09-0
Multi CAS
No
Molecular Formula
C19H12FN3O6S2
Molecular Weight
461.400000
Exact Mass
461.015156
SMILES
C1=CC(=CC(=C1)S(=O)(=O)N2C=CC=C2/C=C(\C#N)/S(=O)(=O)C3=CC=C(C=C3)F)[N+](=O)[O-]
InChI
InChI=1S/C19H12FN3O6S2/c20-14-6-8-17(9-7-14)30(26,27)19(13-21)11-15-4-2-10-22(15)31(28,29)18-5-1-3-16(12-18)23(24)25/h1-12H/b19-11+
InChIKey
GUCUORSUHTZMBW-YBFXNURJSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
17
Rotatable bonds
6
H-bond acceptors
8
Molar refractivity
107.29
TPSA
140.14
LogP / Solubility
WLOGP
3.11
MLOGP
2.77
XLogP3
3
Consensus LogP
2.96
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.96
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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