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: 5g
- Available purity: ≥96%
- 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 |
|---|---|---|---|---|
| 5g | ≥96% | 0 Out of Stock | Beijing | Inquiry |
539-93-5 / (3-dodecanoyloxy-2-hydroxypropyl) dodecanoate
Basic Information
CAS
539-93-5
Multi CAS
Yes
Molecular Formula
C27H52O5
Molecular Weight
456.700000
Exact Mass
456.381475
InChI
InChI=1S/C27H52O5/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-23-25(28)24-32-27(30)22-20-18-16-14-12-10-8-6-4-2/h25,28H,3-24H2,1-2H3
InChIKey
KUVAEMGNHJQSMH-UHFFFAOYSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
32
Fraction Csp3
0.93
Rotatable bonds
24
H-bond acceptors
5
H-bond donors
1
Molar refractivity
131.61
TPSA
72.83
LogP / Solubility
WLOGP
7.28
MLOGP
6.43
XLogP3
9.7
Consensus LogP
7.8
Log S (ESOL)
-5.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.55
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)
-0.34
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
2.5
