CAS RN: 43088-64-8
3-METHYLTHIENO(2,3-D)PYRIMIDIN-4(5H)-ONE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS43088-64-8
- Purity/Analytical Methods: >99.0%
43088-64-8 / 5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
Basic Information
CAS
43088-64-8
Multi CAS
Yes
Molecular Formula
C7H6N2OS
Molecular Weight
166.200000
Exact Mass
166.020084
InChI
InChI=1S/C7H6N2OS/c1-4-2-11-7-5(4)6(10)8-3-9-7/h2-3H,1H3,(H,8,9,10)
InChIKey
HRKYSEOOABTTCJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.14
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.98
TPSA
45.75
LogP / Solubility
WLOGP
1.29
MLOGP
1.13
XLogP3
1.1
Consensus LogP
1.17
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
Class (SILICOS-IT)
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)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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