CAS RN: 20800-00-4
4,4′-Iminodibenzoic acid
Product Availability
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8 package records8 with current stock2 grade groups
- Product code: starshine_CAS20800-00-4
- Purity/Analytical Methods: >99.0%
20800-00-4 / 4-(4-carboxyanilino)benzoic acid
Basic Information
CAS
20800-00-4
Multi CAS
No
Molecular Formula
C14H11NO4
Molecular Weight
257.240000
Exact Mass
257.068808
SMILES
C1=CC(=CC=C1C(=O)O)NC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H11NO4/c16-13(17)9-1-5-11(6-2-9)15-12-7-3-10(4-8-12)14(18)19/h1-8,15H,(H,16,17)(H,18,19)
InChIKey
JGFIUFCBEWNBDN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
70.09
TPSA
86.63
LogP / Solubility
WLOGP
2.83
MLOGP
2.49
XLogP3
3.5
Consensus LogP
2.94
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28
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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