CAS RN: 138906-44-2
4-Methoxyphenyl 3-O-Benzyl-2-deoxy-2-phthalimido-β-D-glucopyranoside
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.20250502 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: ICTM1610
138906-44-2 / 2-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
Basic Information
CAS
138906-44-2
Multi CAS
No
Molecular Formula
C28H27NO8
Molecular Weight
505.500000
Exact Mass
505.173667
SMILES
COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OCC3=CC=CC=C3)N4C(=O)C5=CC=CC=C5C4=O
InChI
InChI=1S/C28H27NO8/c1-34-18-11-13-19(14-12-18)36-28-23(29-26(32)20-9-5-6-10-21(20)27(29)33)25(24(31)22(15-30)37-28)35-16-17-7-3-2-4-8-17/h2-14,22-25,28,30-31H,15-16H2,1H3/t22-,23-,24-,25-,28-/m1/s1
InChIKey
ZWFNEOGZZUQQDV-JWJHGQTKSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.29
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
2
Molar refractivity
131.12
TPSA
114.76
LogP / Solubility
WLOGP
2.4
MLOGP
2.15
XLogP3
3.1
Consensus LogP
2.55
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.9
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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