CAS RN: 1264068-70-3
5-(Pyridin-3-yl)benzene-1,3-dicarboxylic acid
Product Availability
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3 package records3 with current stock1 grade group
- Product code: LINP914271
1264068-70-3 / 5-pyridin-3-ylbenzene-1,3-dicarboxylic acid
Basic Information
CAS
1264068-70-3
Multi CAS
No
Molecular Formula
C13H9NO4
Molecular Weight
243.210000
Exact Mass
243.053158
SMILES
C1=CC(=CN=C1)C2=CC(=CC(=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C13H9NO4/c15-12(16)10-4-9(5-11(6-10)13(17)18)8-2-1-3-14-7-8/h1-7H,(H,15,16)(H,17,18)
InChIKey
FBNJEMJSKMBJAH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
63.59
TPSA
87.49
LogP / Solubility
WLOGP
2.14
MLOGP
1.89
XLogP3
1.5
Consensus LogP
1.84
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
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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