CAS RN: 618913-30-7
AZD-5904
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS618913-30-7
- Purity/Analytical Methods: >99.0%
618913-30-7 / 3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-7H-purin-6-one
Basic Information
CAS
618913-30-7
Multi CAS
Yes
Molecular Formula
C10H12N4O2S
Molecular Weight
252.300000
Exact Mass
252.068097
InChI
InChI=1S/C10H12N4O2S/c15-9-7-8(12-5-11-7)14(10(17)13-9)4-6-2-1-3-16-6/h5-6H,1-4H2,(H,11,12)(H,13,15,17)/t6-/m1/s1
InChIKey
RSPDBEVKURKEII-ZCFIWIBFSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
64.51
TPSA
75.7
LogP / Solubility
WLOGP
0.96
MLOGP
0.85
XLogP3
0.5
Consensus LogP
0.77
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-3.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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