CAS RN: 1808266-58-1
alpha- lipoid acid choline ester
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.20251011 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1808266-58-1
- Purity/Analytical Methods: >99.0%
1808266-58-1 / 2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium chloride
Basic Information
CAS
1808266-58-1
Multi CAS
No
Molecular Formula
C13H26ClNO2S2
Molecular Weight
327.900000
Exact Mass
327.109349
SMILES
C[N+](C)(C)CCOC(=O)CCCC[C@@H]1CCSS1.[Cl-]
InChI
InChI=1S/C13H26NO2S2.ClH/c1-14(2,3)9-10-16-13(15)7-5-4-6-12-8-11-17-18-12;/h12H,4-11H2,1-3H3;1H/q+1;/p-1/t12-;/m1./s1
InChIKey
QMADNKDMPGZUKN-UTONKHPSSA-M
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.92
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
80.78
TPSA
26.3
LogP / Solubility
WLOGP
-0.05
MLOGP
-0.03
XLogP3
-0.05
Consensus LogP
-0.04
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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