CAS RN: 1429436-06-5
3,5-Di(3-carboxyphenyl)pyridine
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS1429436-06-5
- Purity/Analytical Methods: >99.0%
1429436-06-5 / 3-[5-(3-carboxyphenyl)-3-pyridinyl]benzoic acid
Basic Information
CAS
1429436-06-5
Multi CAS
No
Molecular Formula
C19H13NO4
Molecular Weight
319.300000
Exact Mass
319.084458
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=CC(=CN=C2)C3=CC(=CC=C3)C(=O)O
InChI
InChI=1S/C19H13NO4/c21-18(22)14-5-1-3-12(7-14)16-9-17(11-20-10-16)13-4-2-6-15(8-13)19(23)24/h1-11H,(H,21,22)(H,23,24)
InChIKey
DMZIXVHACOAZQC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
18
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
89.03
TPSA
87.49
LogP / Solubility
WLOGP
3.81
MLOGP
3.37
XLogP3
3.2
Consensus LogP
3.46
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
Class (SILICOS-IT)
Slightly 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)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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