CAS RN: 199106-13-3
MJ 33
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260204 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS199106-13-3
- Purity/Analytical Methods: >99.0%
199106-13-3 / lithium [1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl phosphate
Basic Information
CAS
199106-13-3
Multi CAS
No
Molecular Formula
C22H43F3LiO6P
Molecular Weight
498.500000
Exact Mass
498.290939
SMILES
[Li+].CCCCCCCCCCCCCCCCOCC(COCC(F)(F)F)OP(=O)([O-])OC
InChI
InChI=1S/C22H44F3O6P.Li/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29-18-21(31-32(26,27)28-2)19-30-20-22(23,24)25;/h21H,3-20H2,1-2H3,(H,26,27);/q;+1/p-1
InChIKey
GDLMLQJISATCEL-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
33
Fraction Csp3
1
Rotatable bonds
23
H-bond acceptors
6
Molar refractivity
117.49
TPSA
77.05
LogP / Solubility
WLOGP
3.57
MLOGP
3.17
XLogP3
3.57
Consensus LogP
3.44
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.62
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.23
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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