CAS RN: 6736-58-9
3-DEAZAADENOSINE
Product Availability
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4 package records2 with current stock2 grade groups
- Product code: starshine_CAS6736-58-9
- Purity/Analytical Methods: >99.0%
6736-58-9 / 2-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Basic Information
CAS
6736-58-9
Multi CAS
Yes
Molecular Formula
C11H14N4O4
Molecular Weight
266.250000
Exact Mass
266.101505
InChI
InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)
InChIKey
DBZQFUNLCALWDY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
4
Molar refractivity
64.95
TPSA
126.65
LogP / Solubility
WLOGP
-1.38
MLOGP
-1.2
XLogP3
-1.6
Consensus LogP
-1.39
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-0.75
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.49
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)
-5.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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