CAS RN: 187590-77-8
2,3,5-tri-O-benzyl-1,4-dideoxy-1,4-epithio-D-arabinitol
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.20251204 | 25mg / 100mg / 250mg | Confirm by inquiry | Shandong | Inquiry |
- Product code: starshine_CAS187590-77-8
- Purity/Analytical Methods: >99.0%
187590-77-8 / (2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
Basic Information
CAS
187590-77-8
Multi CAS
No
Molecular Formula
C26H28O3S
Molecular Weight
420.600000
Exact Mass
420.175916
SMILES
C1[C@H]([C@@H]([C@H](S1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C26H28O3S/c1-4-10-21(11-5-1)16-27-19-25-26(29-18-23-14-8-3-9-15-23)24(20-30-25)28-17-22-12-6-2-7-13-22/h1-15,24-26H,16-20H2/t24-,25-,26+/m1/s1
InChIKey
IISDOLHHPNAZII-CYXNTTPDSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
10
H-bond acceptors
4
Molar refractivity
122.38
TPSA
27.69
LogP / Solubility
WLOGP
5.49
MLOGP
4.86
XLogP3
4.9
Consensus LogP
5.08
Log S (ESOL)
-5.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.15
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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