CAS RN: 54686-97-4
1,3:2,4-Di-p-methylbenzylidene sorbitol
Product Availability
Choose a grade to view its available package options.
7 package records6 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251222 | 1g / 5g / 25g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS54686-97-4
- Purity/Analytical Methods: >99.0%
54686-97-4 / (1R)-1-[(4R,4aR,8aS)-2,6-bis(4-methylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
Basic Information
CAS
54686-97-4
Multi CAS
Yes
Molecular Formula
C22H26O6
Molecular Weight
386.400000
Exact Mass
386.172939
InChI
InChI=1S/C22H26O6/c1-13-3-7-15(8-4-13)21-25-11-17(27-21)19(23)20(24)18-12-26-22(28-18)16-9-5-14(2)6-10-16/h3-10,17-24H,11-12H2,1-2H3/t17-,18+,19-,20-,21?,22?/m1/s1
InChIKey
HDUNAIVOFOKALD-RLCYQCIGSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
101.5
TPSA
77.38
LogP / Solubility
WLOGP
2.55
MLOGP
2.27
XLogP3
2.1
Consensus LogP
2.31
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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