CAS RN: 502487-67-4
SQ 109
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251217 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS502487-67-4
- Purity/Analytical Methods: >99.0%
502487-67-4 / N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine
Basic Information
CAS
502487-67-4
Multi CAS
Yes
Molecular Formula
C22H38N2
Molecular Weight
330.500000
Exact Mass
330.303499
InChI
InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+
InChIKey
JFIBVDBTCDTBRH-REZTVBANSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.82
Rotatable bonds
9
H-bond acceptors
2
H-bond donors
2
Molar refractivity
104.13
TPSA
24.06
LogP / Solubility
WLOGP
4.68
MLOGP
4.14
XLogP3
5.1
Consensus LogP
4.64
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.78
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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