CAS RN: 13080-88-1
4-(4-(4-(4-aMinophenoxy)phenoxy)phenoxy)benzenaMine
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.20250615 | 1g / 5g / 25g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS13080-88-1
- Purity/Analytical Methods: >99.0%
13080-88-1 / 4-[4-[4-(4-aminophenoxy)phenoxy]phenoxy]aniline
Basic Information
CAS
13080-88-1
Multi CAS
No
Molecular Formula
C24H20N2O3
Molecular Weight
384.400000
Exact Mass
384.147393
SMILES
C1=CC(=CC=C1N)OC2=CC=C(C=C2)OC3=CC=C(C=C3)OC4=CC=C(C=C4)N
InChI
InChI=1S/C24H20N2O3/c25-17-1-5-19(6-2-17)27-21-9-13-23(14-10-21)29-24-15-11-22(12-16-24)28-20-7-3-18(26)4-8-20/h1-16H,25-26H2
InChIKey
LDFYRFKAYFZVNH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
24
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
114.81
TPSA
79.73
LogP / Solubility
WLOGP
6.23
MLOGP
5.5
XLogP3
4.4
Consensus LogP
5.38
Log S (ESOL)
-6.36
Class (ESOL)
Insoluble
Log S (Ali)
-7.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.05
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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