CAS RN: 943835-77-6
5-fluoro-2-(2-phenylethynyl)benzaldehyde
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- Product code: starshine_CAS943835-77-6
- Purity/Analytical Methods: >99.0%
943835-77-6 / 5-fluoro-2-(2-phenylethynyl)benzaldehyde
Basic Information
CAS
943835-77-6
Multi CAS
No
Molecular Formula
C15FH9O
Molecular Weight
224.230000
Exact Mass
224.063743
InChI
InChI=1S/C15H9FO/c16-15-9-8-13(14(10-15)11-17)7-6-12-4-2-1-3-5-12/h1-5,8-11H
InChIKey
CVVZKIZTBMTKLW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
64.21
TPSA
17.07
LogP / Solubility
WLOGP
3.04
MLOGP
2.68
XLogP3
3.5
Consensus LogP
3.07
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-1.93
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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