CAS RN: 218461-97-3
(±)14(15)-EET-SI
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.20250916 | 50μg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS218461-97-3
- Purity/Analytical Methods: >99.0%
218461-97-3 / (5Z,8Z,11Z)-N-methylsulfonyl-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienamide
Basic Information
CAS
218461-97-3
Multi CAS
No
Molecular Formula
C21H35NO4S
Molecular Weight
397.600000
Exact Mass
397.228680
SMILES
CCCCCC1C(O1)C/C=C\C/C=C\C/C=C\CCCC(=O)NS(=O)(=O)C
InChI
InChI=1S/C21H35NO4S/c1-3-4-13-16-19-20(26-19)17-14-11-9-7-5-6-8-10-12-15-18-21(23)22-27(2,24)25/h5,7-8,10-11,14,19-20H,3-4,6,9,12-13,15-18H2,1-2H3,(H,22,23)/b7-5-,10-8-,14-11-
InChIKey
UPGGGACSUDOHOT-PHTXUDHCSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.67
Rotatable bonds
15
H-bond acceptors
4
H-bond donors
1
Molar refractivity
110.91
TPSA
75.77
LogP / Solubility
WLOGP
4.42
MLOGP
3.91
XLogP3
4.6
Consensus LogP
4.31
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.71
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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- Purity/Analytical method: >99.0%
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