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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
469-77-2 / (2S)-2-[(1S)-1-carboxyundecyl]-5-oxooxolane-2-carboxylic acid
Basic Information
CAS
469-77-2
Multi CAS
Yes
Molecular Formula
C17H28O6
Molecular Weight
328.400000
Exact Mass
328.188589
InChI
InChI=1S/C17H28O6/c1-2-3-4-5-6-7-8-9-10-13(15(19)20)17(16(21)22)12-11-14(18)23-17/h13H,2-12H2,1H3,(H,19,20)(H,21,22)/t13-,17+/m1/s1
InChIKey
TUXHHVJPGQUPCF-DYVFJYSZSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.82
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
2
Molar refractivity
84.05
TPSA
100.9
LogP / Solubility
WLOGP
3.38
MLOGP
2.99
XLogP3
4.4
Consensus LogP
3.59
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.04
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32
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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