CAS RN: 58105-91-2
1,4,7,10,13,16-Hexaazacyclooctadecane Hexahydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250628 | 100mg | Out of stock | Inquiry |
- Product code: ICTH1215
- Purity/Analytical Methods: >98.0%(N)
58105-91-2 / 1,4,7,10,13,16-hexazacyclooctadecane;hexahydrochloride
Basic Information
CAS
58105-91-2
Multi CAS
No
Molecular Formula
C12H36CL6N6
Molecular Weight
477.200000
Exact Mass
476.110311
InChI
InChI=1S/C12H30N6.6ClH/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;;;;;;/h13-18H,1-12H2;6*1H
InChIKey
GYXOJYBVPYIMAW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
1
H-bond acceptors
6
H-bond donors
6
Molar refractivity
120.71
TPSA
72.18
LogP / Solubility
WLOGP
0.07
MLOGP
0.09
XLogP3
0.07
Consensus LogP
0.08
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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