CAS RN: 1453851-73-4
Pyrimidine, 4-(2-fluoro-4-pyridinyl)-2-(methylthio)-
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1453851-73-4
- Purity/Analytical Methods: >99.0%
1453851-73-4 / 4-(2-fluoro-4-pyridinyl)-2-methylsulfanylpyrimidine
Basic Information
CAS
1453851-73-4
Multi CAS
No
Molecular Formula
C10H8FN3S
Molecular Weight
221.260000
Exact Mass
221.042297
SMILES
CSC1=NC=CC(=N1)C2=CC(=NC=C2)F
InChI
InChI=1S/C10H8FN3S/c1-15-10-13-5-3-8(14-10)7-2-4-12-9(11)6-7/h2-6H,1H3
InChIKey
HQHQCDLTSLUGBE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
57
TPSA
38.67
LogP / Solubility
WLOGP
2.4
MLOGP
2.11
XLogP3
2.1
Consensus LogP
2.2
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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