CAS RN: 117205-52-4
PAZ-PC
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260321 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS117205-52-4
- Purity/Analytical Methods: >99.0%
117205-52-4 / [(2R)-2-(8-carboxyoctanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
3,5,9-Trioxa-4-phosphapentacosan-1-aminium,7-[(8-carboxy-1-oxooctyl)oxy]-4-hydroxy-N,N,N-trimethyl-10-oxo-, innersalt, 4-oxide | SCHEMBL22607968
Basic Information
CAS
117205-52-4
Multi CAS
Yes
Molecular Formula
C33H64NO10P
Molecular Weight
665.800000
Exact Mass
665.426784
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O
InChI
InChI=1S/C33H64NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-34(2,3)4)44-33(38)25-22-19-16-17-20-23-31(35)36/h30H,5-29H2,1-4H3,(H-,35,36,39,40)
InChIKey
GHQQYDSARXURNG-UHFFFAOYSA-N
Synonyms
3,5,9-Trioxa-4-phosphapentacosan-1-aminium,7-[(8-carboxy-1-oxooctyl)oxy]-4-hydroxy-N,N,N-trimethyl-10-oxo-, innersalt, 4-oxide
SCHEMBL22607968
Computed Properties
Structural Parameters
Heavy atom count
45
Fraction Csp3
0.91
Rotatable bonds
32
H-bond acceptors
9
H-bond donors
1
Molar refractivity
173.52
TPSA
148.49
LogP / Solubility
WLOGP
6.95
MLOGP
6.17
XLogP3
7.9
Consensus LogP
7.01
Log S (ESOL)
-6.23
Class (ESOL)
Insoluble
Log S (Ali)
-10.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.59
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.85
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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