CAS RN: 53614-69-0
2-Phenyl-2,3-dihydro-1-benzothiophen-3-one
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.20251129 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS53614-69-0
- Purity/Analytical Methods: >99.0%
53614-69-0 / 2-phenyl-1-benzothiophen-3-one
Basic Information
CAS
53614-69-0
Multi CAS
No
Molecular Formula
C14H10OS
Molecular Weight
226.300000
Exact Mass
226.045236
InChI
InChI=1S/C14H10OS/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9,14H
InChIKey
VWIXUROTJVJZOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
65.81
TPSA
17.07
LogP / Solubility
WLOGP
3.72
MLOGP
3.27
XLogP3
3.7
Consensus LogP
3.56
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
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
No
Log Kp (skin permeation)
-1.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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