CAS RN: 168433-84-9
SC58451
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.20260412 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS168433-84-9
- Purity/Analytical Methods: >99.0%
168433-84-9 / 5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
Basic Information
CAS
168433-84-9
Multi CAS
No
Molecular Formula
C20H19FO2S
Molecular Weight
342.400000
Exact Mass
342.108979
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=C(CC3(C2)CC3)C4=CC=C(C=C4)F
InChI
InChI=1S/C20H19FO2S/c1-24(22,23)17-8-4-15(5-9-17)19-13-20(10-11-20)12-18(19)14-2-6-16(21)7-3-14/h2-9H,10-13H2,1H3
InChIKey
VZCIAZMKVAJRCL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
93.67
TPSA
34.14
LogP / Solubility
WLOGP
4.71
MLOGP
4.17
XLogP3
4
Consensus LogP
4.29
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.16
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.46
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
4
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