CAS RN: 181188-86-3
4,4′-(phenylazanediyl)dibenzoic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260605 | 100mg | Out of stock | Inquiry |
- Product code: LINP913891
181188-86-3 / 4-(N-(4-carboxyphenyl)anilino)benzoic acid
Basic Information
CAS
181188-86-3
Multi CAS
No
Molecular Formula
C20H15NO4
Molecular Weight
333.300000
Exact Mass
333.100108
SMILES
C1=CC=C(C=C1)N(C2=CC=C(C=C2)C(=O)O)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C20H15NO4/c22-19(23)14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(9-13-18)20(24)25/h1-13H,(H,22,23)(H,24,25)
InChIKey
CTTCNCPHKDSWGJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
18
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
95.04
TPSA
77.84
LogP / Solubility
WLOGP
4.55
MLOGP
4.02
XLogP3
4.2
Consensus LogP
4.26
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
