CAS RN: 90057-07-1
6-HYDROXY-2-METHOXY-7-DEAZAPURINE
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS90057-07-1
- Purity/Analytical Methods: >99.0%
90057-07-1 / 2-methoxy-3,7a-dihydropyrrolo[2,3-d]pyrimidin-4-one
Basic Information
CAS
90057-07-1
Multi CAS
Yes
Molecular Formula
C7H7N3O2
Molecular Weight
165.150000
Exact Mass
165.053826
InChI
InChI=1S/C7H7N3O2/c1-12-7-9-5-4(2-3-8-5)6(11)10-7/h2-3H,1H3,(H2,8,9,10,11)
InChIKey
VBKWGPQGJOITCT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
42.95
TPSA
63.05
LogP / Solubility
WLOGP
-0.54
MLOGP
-0.48
XLogP3
-0.9
Consensus LogP
-0.64
Log S (ESOL)
-0.52
Class (ESOL)
Very soluble
Log S (Ali)
-0.52
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.28
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.11
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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