CAS RN: 948841-07-4
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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.20250610 | 5mg / 25mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS948841-07-4
- Purity/Analytical Methods: >99.0%
948841-07-4 / 1-(5-bromothiophen-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
Basic Information
CAS
948841-07-4
Multi CAS
Yes
Molecular Formula
BC15H14ORnS
Molecular Weight
336.200000
Exact Mass
334.997950
InChI
InChI=1S/C15H14BrNOS/c1-17(2)12-6-3-11(4-7-12)5-8-13(18)14-9-10-15(16)19-14/h3-10H,1-2H3/b8-5+
InChIKey
PTLDLBSWTKNYCY-VMPITWQZSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
86.15
TPSA
20.31
LogP / Solubility
WLOGP
4.47
MLOGP
3.95
XLogP3
4.9
Consensus LogP
4.44
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.04
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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