Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
47458-32-2 / 3-octadecyloxolane-2,5-dione
Basic Information
CAS
47458-32-2
Multi CAS
Yes
Molecular Formula
C22H40O3
Molecular Weight
352.600000
Exact Mass
352.297745
InChI
InChI=1S/C22H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21(23)25-22(20)24/h20H,2-19H2,1H3
InChIKey
ZJFCVUTYZHUNSW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.91
Rotatable bonds
17
H-bond acceptors
3
Molar refractivity
103.37
TPSA
43.37
LogP / Solubility
WLOGP
6.73
MLOGP
5.94
XLogP3
9.1
Consensus LogP
7.26
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.58
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
Yes
Log Kp (skin permeation)
-0.09
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
