CAS RN: 158093-65-3
PU139
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS158093-65-3
- Purity/Analytical Methods: >99.0%
158093-65-3 / 2-(4-fluorophenyl)-[1,2]thiazolo[5,4-b]pyridin-3-one
Basic Information
CAS
158093-65-3
Multi CAS
No
Molecular Formula
C12H7FN2OS
Molecular Weight
246.260000
Exact Mass
246.026312
SMILES
C1=CC2=C(N=C1)SN(C2=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C12H7FN2OS/c13-8-3-5-9(6-4-8)15-12(16)10-2-1-7-14-11(10)17-15/h1-7H
InChIKey
QMCIVCACYJRAAY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
65.18
TPSA
34.89
LogP / Solubility
WLOGP
2.59
MLOGP
2.28
XLogP3
2.4
Consensus LogP
2.42
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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