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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
39036-04-9 / [(2R)-2,3-di(heptanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
Basic Information
CAS
39036-04-9
Multi CAS
Yes
Molecular Formula
C22H44NO8P
Molecular Weight
481.600000
Exact Mass
481.280454
InChI
InChI=1S/C22H44NO8P/c1-6-8-10-12-14-21(24)28-18-20(31-22(25)15-13-11-9-7-2)19-30-32(26,27)29-17-16-23(3,4)5/h20H,6-19H2,1-5H3/t20-/m1/s1
InChIKey
RBFSPQDASPEAID-HXUWFJFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Fraction Csp3
0.91
Rotatable bonds
20
H-bond acceptors
8
Molar refractivity
120.77
TPSA
111.19
LogP / Solubility
WLOGP
3.59
MLOGP
3.19
XLogP3
3.7
Consensus LogP
3.49
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.17
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
Yes
Log Kp (skin permeation)
-3.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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- Product Code: SSC-146647
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