CAS RN: 745767-97-9
Heptyl Deoctyl Fingolimod Hydrochloride
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.20251217 | 10mg / 25mg / 100mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS745767-97-9
- Purity/Analytical Methods: >99.0%
745767-97-9 / 2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol
Basic Information
CAS
745767-97-9
Multi CAS
No
Molecular Formula
C18H31NO2
Molecular Weight
293.400000
Exact Mass
293.235479
InChI
InChI=1S/C18H31NO2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)12-13-18(19,14-20)15-21/h8-11,20-21H,2-7,12-15,19H2,1H3
InChIKey
ZCQGLIFMOHCDGN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
11
H-bond acceptors
3
H-bond donors
3
Molar refractivity
88.32
TPSA
66.48
LogP / Solubility
WLOGP
2.81
MLOGP
2.49
XLogP3
3.6
Consensus LogP
2.97
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.22
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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