CAS RN: 603-00-9
Proxyphylline
Product Availability
Choose a grade to view its available package options.
8 package records8 with current stock4 grade groups
- Product code: ICTH1430
- Purity/Analytical Methods: >98.0%(HPLC)(N)
603-00-9 / 7-(2-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
Basic Information
CAS
603-00-9
Multi CAS
Yes
Molecular Formula
C10H14N4O3
Molecular Weight
238.240000
Exact Mass
238.106590
InChI
InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3
InChIKey
KYHQZNGJUGFTGR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
1
Molar refractivity
61.9
TPSA
82.05
LogP / Solubility
WLOGP
-1.19
MLOGP
-1.04
XLogP3
-0.8
Consensus LogP
-1.01
Log S (ESOL)
-0.83
Class (ESOL)
Very soluble
Log S (Ali)
-0.66
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.46
Class (SILICOS-IT)
Very 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)
-5.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
