CAS RN: 949898-99-1
heptadecan-9-yl 4-Methylbenzenesulfonate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260302 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS949898-99-1
- Purity/Analytical Methods: >99.0%
949898-99-1 / heptadecan-9-yl 4-methylbenzenesulfonate
Basic Information
CAS
949898-99-1
Multi CAS
No
Molecular Formula
C24H42O3S
Molecular Weight
410.700000
Exact Mass
410.285466
InChI
InChI=1S/C24H42O3S/c1-4-6-8-10-12-14-16-23(17-15-13-11-9-7-5-2)27-28(25,26)24-20-18-22(3)19-21-24/h18-21,23H,4-17H2,1-3H3
InChIKey
WUZFVFUKQALPIJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
17
H-bond acceptors
3
Molar refractivity
119.22
TPSA
43.37
LogP / Solubility
WLOGP
7.57
MLOGP
6.69
XLogP3
9.6
Consensus LogP
7.95
Log S (ESOL)
-6.19
Class (ESOL)
Insoluble
Log S (Ali)
-8.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.65
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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