CAS RN: 1261941-44-9
3-Fluoro-1,1′-biphenyl-4,4′-dicarboxylic acid
Product Availability
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3 package records3 with current stock1 grade group
- Product code: LINF914116
1261941-44-9 / 4-(4-carboxyphenyl)-2-fluorobenzoic acid
Basic Information
CAS
1261941-44-9
Multi CAS
No
Molecular Formula
C14H9FO4
Molecular Weight
260.220000
Exact Mass
260.048487
SMILES
C1=CC(=CC=C1C2=CC(=C(C=C2)C(=O)O)F)C(=O)O
InChI
InChI=1S/C14H9FO4/c15-12-7-10(5-6-11(12)14(18)19)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)(H,18,19)
InChIKey
SSFBQFMLVDXIHE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
65.75
TPSA
74.6
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
2.7
Consensus LogP
2.71
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly 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)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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