CAS RN: 66172-75-6
Verofylline
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.20250309 | 1mg / 5mg / 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS66172-75-6
- Purity/Analytical Methods: >99.0%
66172-75-6 / 1,8-dimethyl-3-(2-methylbutyl)-7H-purine-2,6-dione
Basic Information
CAS
66172-75-6
Multi CAS
Yes
Molecular Formula
C12H18N4O2
Molecular Weight
250.300000
Exact Mass
250.142976
InChI
InChI=1S/C12H18N4O2/c1-5-7(2)6-16-10-9(13-8(3)14-10)11(17)15(4)12(16)18/h7H,5-6H2,1-4H3,(H,13,14)
InChIKey
MTBUJUHRXVGLEF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.58
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
69.79
TPSA
72.68
LogP / Solubility
WLOGP
0.78
MLOGP
0.69
XLogP3
2.6
Consensus LogP
1.36
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
Class (SILICOS-IT)
Moderately 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)
-3.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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