CAS RN: 74857-22-0
1,1′-Trimethylenedi-theobromine
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 | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS74857-22-0
- Purity/Analytical Methods: >99.0%
74857-22-0 / 1-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]-3,7-dimethylpurine-2,6-dione
Basic Information
CAS
74857-22-0
Multi CAS
Yes
Molecular Formula
C17H20N8O4
Molecular Weight
400.400000
Exact Mass
400.160751
InChI
InChI=1S/C17H20N8O4/c1-20-8-18-12-10(20)14(26)24(16(28)22(12)3)6-5-7-25-15(27)11-13(19-9-21(11)2)23(4)17(25)29/h8-9H,5-7H2,1-4H3
InChIKey
KEPIKAFUZRKZMT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.41
Rotatable bonds
4
H-bond acceptors
12
Molar refractivity
105.05
TPSA
123.64
LogP / Solubility
WLOGP
-1.73
MLOGP
-1.5
XLogP3
-0.4
Consensus LogP
-1.21
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.31
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
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)
-6.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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