CAS RN: 15498-31-4
1,4-Dioxecane-5,10-dione
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260613 | 100mg | Out of stock | Inquiry |
- Product code: LIND905550
15498-31-4 / 1,4-dioxecane-5,10-dione
Basic Information
CAS
15498-31-4
Multi CAS
No
Molecular Formula
C8H12O4
Molecular Weight
172.180000
Exact Mass
172.073559
SMILES
C1CCC(=O)OCCOC(=O)C1
InChI
InChI=1S/C8H12O4/c9-7-3-1-2-4-8(10)12-6-5-11-7/h1-6H2
InChIKey
PAALZGOZEUHCET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.75
H-bond acceptors
4
Molar refractivity
40.39
TPSA
52.6
LogP / Solubility
WLOGP
0.65
MLOGP
0.57
XLogP3
0.4
Consensus LogP
0.54
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.32
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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