![CAS 205653-12-9 Benzene-1,3,5-tricarboxylic acid tris-[4-amino-phenyl)-amide] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/205653-12-9.png)
CAS RN: 205653-12-9
Benzene-1,3,5-tricarboxylic acid tris-[4-amino-phenyl)-amide]
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250407 | 100mg / 500mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINB887530
205653-12-9 / 1-N,3-N,5-N-tris(4-aminophenyl)benzene-1,3,5-tricarboxamide
Basic Information
CAS
205653-12-9
Multi CAS
No
Molecular Formula
C27H24N6O3
Molecular Weight
480.500000
Exact Mass
480.190989
SMILES
C1=CC(=CC=C1N)NC(=O)C2=CC(=CC(=C2)C(=O)NC3=CC=C(C=C3)N)C(=O)NC4=CC=C(C=C4)N
InChI
InChI=1S/C27H24N6O3/c28-19-1-7-22(8-2-19)31-25(34)16-13-17(26(35)32-23-9-3-20(29)4-10-23)15-18(14-16)27(36)33-24-11-5-21(30)6-12-24/h1-15H,28-30H2,(H,31,34)(H,32,35)(H,33,36)
InChIKey
YBQQWGGKFWIAAK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
24
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
6
Molar refractivity
142.86
TPSA
165.36
LogP / Solubility
WLOGP
4.19
MLOGP
3.72
XLogP3
2.4
Consensus LogP
3.44
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.98
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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