![CAS 1404053-60-6 4-(6-fluorobenzo[d]isoxazol-3-yl)-1-(2-(2-methyl-4-oxo-9-(palmitoyloxy)-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-3-yl)ethyl)piperidine 1-oxide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1404053-60-6.gif)
CAS RN: 1404053-60-6
4-(6-fluorobenzo[d]isoxazol-3-yl)-1-(2-(2-methyl-4-oxo-9-(palmitoyloxy)-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-3-yl)ethyl)piperidine 1-oxide
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250104 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1404053-60-6
- Purity/Analytical Methods: >99.0%
1404053-60-6 / [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] hexadecanoate
Basic Information
CAS
1404053-60-6
Multi CAS
No
Molecular Formula
C39H57FN4O5
Molecular Weight
680.900000
Exact Mass
680.431299
SMILES
CCCCCCCCCCCCCCCC(=O)OC1CCCN2C1=NC(=C(C2=O)CC[N+]3(CCC(CC3)C4=NOC5=C4C=CC(=C5)F)[O-])C
InChI
InChI=1S/C39H57FN4O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)48-34-17-16-24-43-38(34)41-29(2)32(39(43)46)23-27-44(47)25-21-30(22-26-44)37-33-20-19-31(40)28-35(33)49-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3
InChIKey
LWOIISIKMFUTBB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
15
Fraction Csp3
0.69
Rotatable bonds
19
H-bond acceptors
8
Molar refractivity
189.49
TPSA
110.28
LogP / Solubility
WLOGP
9.13
MLOGP
8.09
XLogP3
9.5
Consensus LogP
8.91
Log S (ESOL)
-8.78
Class (ESOL)
Insoluble
Log S (Ali)
-11.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.94
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.39
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
5.5
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