CAS RN: 875858-80-3
2-(4-FLUORO-PHENYL)-THIAZOLE-4-CARBALDEHYDE
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS875858-80-3
- Purity/Analytical Methods: >99.0%
875858-80-3 / 2-(4-fluorophenyl)-1,3-thiazole-4-carbaldehyde
Basic Information
CAS
875858-80-3
Multi CAS
No
Molecular Formula
C10FH6NOS
Molecular Weight
207.230000
Exact Mass
207.015413
InChI
InChI=1S/C10H6FNOS/c11-8-3-1-7(2-4-8)10-12-9(5-13)6-14-10/h1-6H
InChIKey
JICLYSLZMLTUSP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.9
TPSA
29.96
LogP / Solubility
WLOGP
2.76
MLOGP
2.43
XLogP3
2.5
Consensus LogP
2.56
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-2.02
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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