CAS RN: 14432-09-8
1-deazaadenosine
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS14432-09-8
- Purity/Analytical Methods: >99.0%
14432-09-8 / (2R,3R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Basic Information
CAS
14432-09-8
Multi CAS
No
Molecular Formula
C11H14N4O4
Molecular Weight
266.250000
Exact Mass
266.101505
SMILES
C1=CN=C2C(=C1N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1
InChIKey
NVUDDRWKCUAERS-PNHWDRBUSA-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
-0.7
Consensus LogP
-1.09
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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