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CAS RN: 1346598-19-3
OUQGOXCIUOCDNN-UITAJUKKSA-N
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.20251216 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1346598-19-3
- Purity/Analytical Methods: >99.0%
1346598-19-3 / [dideuterio-(2,3,3-trideuteriooxiran-2-yl)methyl] octadecanoate
Basic Information
CAS
1346598-19-3
Multi CAS
No
Molecular Formula
C21H40O3
Molecular Weight
345.600000
Exact Mass
345.329129
SMILES
[2H]C1(C(O1)([2H])C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCCC)[2H]
InChI
InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h20H,2-19H2,1H3/i18D2,19D2,20D
InChIKey
OUQGOXCIUOCDNN-UITAJUKKSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.95
Rotatable bonds
18
H-bond acceptors
3
Molar refractivity
100.25
TPSA
38.83
LogP / Solubility
WLOGP
6.19
MLOGP
5.46
XLogP3
8.2
Consensus LogP
6.62
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.17
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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