CAS RN: 78033-08-6
8-METHOXYMETHYL-3-ISOBUTYL-1-METHYLXANTHINE
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.20251103 | 5mg / 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS78033-08-6
- Purity/Analytical Methods: >99.0%
78033-08-6 / 8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
Basic Information
CAS
78033-08-6
Multi CAS
Yes
Molecular Formula
C12H18N4O3
Molecular Weight
266.300000
Exact Mass
266.137890
InChI
InChI=1S/C12H18N4O3/c1-7(2)5-16-10-9(11(17)15(3)12(16)18)13-8(14-10)6-19-4/h7H,5-6H2,1-4H3,(H,13,14)
InChIKey
NBLBCGUCPBXKOV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.58
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
71.15
TPSA
81.91
LogP / Solubility
WLOGP
0.23
MLOGP
0.21
XLogP3
1.6
Consensus LogP
0.68
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.18
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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