CAS RN: 890655-80-8

AZD 3241

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  • Product code: starshine_CAS890655-80-8
  • Purity/Analytical Methods: >99.0%
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890655-80-8 / 1-(2-propan-2-yloxyethyl)-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one

Standard CAS: 890655-80-8 Multi CAS: Yes

Basic Information

CAS
890655-80-8
Multi CAS
Yes
Molecular Formula
C11H15N3O2S
Molecular Weight
253.320000
Exact Mass
253.088498
InChI
InChI=1S/C11H15N3O2S/c1-7(2)16-6-5-14-8-3-4-12-9(8)10(15)13-11(14)17/h3-4,7,12H,5-6H2,1-2H3,(H,13,15,17)
InChIKey
FVJCUZCRPIMVLB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
68.83
TPSA
62.81

LogP / Solubility

WLOGP
1.81
MLOGP
1.6
XLogP3
1
Consensus LogP
1.47
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.98

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
1.5

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