CAS RN: 71251-02-0
Octenidine
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.20251223 | 25g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS71251-02-0
- Purity/Analytical Methods: >99.0%
71251-02-0 / N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine
Basic Information
CAS
71251-02-0
Multi CAS
Yes
Molecular Formula
C36H62N4
Molecular Weight
550.900000
Exact Mass
550.497448
InChI
InChI=1S/C36H62N4/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2/h23-26,31-34H,3-22,27-30H2,1-2H3
InChIKey
ZVXNYZWXUADSRV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.72
Rotatable bonds
25
H-bond acceptors
4
Molar refractivity
173.41
TPSA
34.58
LogP / Solubility
WLOGP
9.63
MLOGP
8.52
XLogP3
11
Consensus LogP
9.72
Log S (ESOL)
-7.9
Class (ESOL)
Insoluble
Log S (Ali)
-11.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.24
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.76
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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