CAS RN: 226954-04-7
AC-5216
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260216 | 5mg / 10mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS226954-04-7
- Purity/Analytical Methods: >99.0%
226954-04-7 / N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide
Basic Information
CAS
226954-04-7
Multi CAS
No
Molecular Formula
C23H23N5O2
Molecular Weight
401.500000
Exact Mass
401.185175
SMILES
CCN(CC1=CC=CC=C1)C(=O)CN2C3=NC(=NC=C3N(C2=O)C)C4=CC=CC=C4
InChI
InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3
InChIKey
NBMBIEOUVBHEBM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
21
Fraction Csp3
0.22
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
115.74
TPSA
73.02
LogP / Solubility
WLOGP
2.85
MLOGP
2.53
XLogP3
2.6
Consensus LogP
2.66
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 226985-04-2 N,N-bis[(1,1-dimethylethoxy)carbonyl]-, 1-(1,1-dimethylethyl) 5-methyl ester(WXG02485) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/226985-04-2.gif)
