CAS RN: 58519-07-6
2,3,6,7,14,15-Hexaaminotriptycene
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.20250210 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS58519-07-6
- Purity/Analytical Methods: >99.0%
58519-07-6 / pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-4,5,11,12,17,18-hexamine
Basic Information
CAS
58519-07-6
Multi CAS
No
Molecular Formula
C20H20N6
Molecular Weight
344.400000
Exact Mass
344.174945
InChI
InChI=1S/C20H20N6/c21-13-1-7-8(2-14(13)22)20-11-5-17(25)15(23)3-9(11)19(7)10-4-16(24)18(26)6-12(10)20/h1-6,19-20H,21-26H2
InChIKey
VDOXJAQJMWQJDF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.1
H-bond acceptors
6
H-bond donors
6
Molar refractivity
107.69
TPSA
156.12
LogP / Solubility
WLOGP
2.17
MLOGP
1.92
XLogP3
0.7
Consensus LogP
1.6
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
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)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
6
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