CAS RN: 961-45-5
8-PHENYLTHEOPHYLLINE
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.20260127 | 500mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS961-45-5
- Purity/Analytical Methods: >99.0%
961-45-5 / 1,3-dimethyl-8-phenyl-7H-purine-2,6-dione
Basic Information
CAS
961-45-5
Multi CAS
Yes
Molecular Formula
C13H12N4O2
Molecular Weight
256.260000
Exact Mass
256.096026
InChI
InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)
InChIKey
PJFMAVHETLRJHJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
15
Fraction Csp3
0.15
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
72.01
TPSA
72.68
LogP / Solubility
WLOGP
0.63
MLOGP
0.56
XLogP3
2.2
Consensus LogP
1.13
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.97
Class (SILICOS-IT)
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)
-3.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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