CAS RN: 108427-72-1
AS 35
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.20250615 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS108427-72-1
- Purity/Analytical Methods: >99.0%
108427-72-1 / 9-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-(2H-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one
AS-35 | AS 35 | JW517JK7UW
Basic Information
CAS
108427-72-1
Multi CAS
No
Molecular Formula
C21H20N6O4
Molecular Weight
420.400000
Exact Mass
420.154603
SMILES
CCCC1=C(C=CC(=C1O)C(=O)C)OCC2=CC=CN3C2=NC=C(C3=O)C4=NNN=N4
InChI
InChI=1S/C21H20N6O4/c1-3-5-15-17(8-7-14(12(2)28)18(15)29)31-11-13-6-4-9-27-20(13)22-10-16(21(27)30)19-23-25-26-24-19/h4,6-10,29H,3,5,11H2,1-2H3,(H,23,24,25,26)
InChIKey
RVRGDCZGEKSIRW-UHFFFAOYSA-N
Synonyms
AS-35
AS 35
JW517JK7UW
DTXSID90148546
RefChem:114413
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
21
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
2
Molar refractivity
111.07
TPSA
135.36
LogP / Solubility
WLOGP
2.31
MLOGP
2.06
XLogP3
2
Consensus LogP
2.12
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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