CAS RN: 7649-92-5
2-(4-FLUOROBENZOYL)BENZOIC ACID
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS7649-92-5
- Purity/Analytical Methods: >99.0%
7649-92-5 / 2-(4-fluorobenzoyl)benzoic acid
Basic Information
CAS
7649-92-5
Multi CAS
Yes
Molecular Formula
C14FH9O3
Molecular Weight
244.220000
Exact Mass
244.053572
InChI
InChI=1S/C14H9FO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)
InChIKey
FJAZVXUPZQSZKI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.23
TPSA
54.37
LogP / Solubility
WLOGP
2.75
MLOGP
2.43
XLogP3
2.6
Consensus LogP
2.59
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
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)
-2.25
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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