CAS RN: 1298062-84-6
4,4′,4”-((1s,3s,5s)-adamantane-1,3,5-triyl)trianiline
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250409 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1298062-84-6
- Purity/Analytical Methods: >99.0%
1298062-84-6 / 4-[3,5-bis(4-aminophenyl)-1-adamantyl]aniline
Basic Information
CAS
1298062-84-6
Multi CAS
No
Molecular Formula
C28H31N3
Molecular Weight
409.600000
Exact Mass
409.251798
SMILES
C1C2CC3(CC1(CC(C2)(C3)C4=CC=C(C=C4)N)C5=CC=C(C=C5)N)C6=CC=C(C=C6)N
InChI
InChI=1S/C28H31N3/c29-23-7-1-20(2-8-23)26-13-19-14-27(16-26,21-3-9-24(30)10-4-21)18-28(15-19,17-26)22-5-11-25(31)12-6-22/h1-12,19H,13-18,29-31H2
InChIKey
NQMCPETYSRIHER-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
128.79
TPSA
78.06
LogP / Solubility
WLOGP
5.54
MLOGP
4.9
XLogP3
6.3
Consensus LogP
5.58
Log S (ESOL)
-6.1
Class (ESOL)
Insoluble
Log S (Ali)
-6.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.28
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
Yes
Log Kp (skin permeation)
-1.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
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