CAS RN: 1261929-07-0
4-(4-Carboxy-3-fluorophenyl)-2-fluorobenzoic acid
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7 package records7 with current stock2 grade groups
- Product code: starshine_CAS1261929-07-0
- Purity/Analytical Methods: >99.0%
1261929-07-0 / 4-(4-carboxy-3-fluorophenyl)-2-fluorobenzoic acid
Basic Information
CAS
1261929-07-0
Multi CAS
No
Molecular Formula
C14H8F2O4
Molecular Weight
278.210000
Exact Mass
278.039065
SMILES
C1=CC(=C(C=C1C2=CC(=C(C=C2)C(=O)O)F)F)C(=O)O
InChI
InChI=1S/C14H8F2O4/c15-11-5-7(1-3-9(11)13(17)18)8-2-4-10(14(19)20)12(16)6-8/h1-6H,(H,17,18)(H,19,20)
InChIKey
PSAXGLIYDQKPDK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
65.71
TPSA
74.6
LogP / Solubility
WLOGP
3.03
MLOGP
2.67
XLogP3
2.8
Consensus LogP
2.83
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
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)
-2.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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