CAS RN: 5502-78-3
9-METHYLGUANINE
Product Availability
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3 package records3 with current stock2 grade groups
- Product code: starshine_CAS5502-78-3
- Purity/Analytical Methods: >99.0%
5502-78-3 / 2-amino-9-methyl-5H-purin-6-one
Basic Information
CAS
5502-78-3
Multi CAS
Yes
Molecular Formula
C6H7N5O
Molecular Weight
165.150000
Exact Mass
165.065060
InChI
InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)
InChIKey
UUWJNBOCAPUTBK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.33
H-bond acceptors
5
H-bond donors
1
Molar refractivity
44.11
TPSA
83.41
LogP / Solubility
WLOGP
-1.42
MLOGP
-1.25
XLogP3
-1.5
Consensus LogP
-1.39
Log S (ESOL)
0.03
Class (ESOL)
Highly soluble
Log S (Ali)
0.11
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.44
Class (SILICOS-IT)
Highly 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)
-4.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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