CAS RN: 1272755-07-3
4-Methoxyphenyl 2-Amino-3,6-di-O-benzyl-2-deoxy-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.20250430 | 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: ICTM1616
1272755-07-3 / (2R,3S,4R,5R,6S)-5-amino-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
Basic Information
CAS
1272755-07-3
Multi CAS
No
Molecular Formula
C27H31NO6
Molecular Weight
465.500000
Exact Mass
465.215138
SMILES
COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)O)OCC4=CC=CC=C4)N
InChI
InChI=1S/C27H31NO6/c1-30-21-12-14-22(15-13-21)33-27-24(28)26(32-17-20-10-6-3-7-11-20)25(29)23(34-27)18-31-16-19-8-4-2-5-9-19/h2-15,23-27,29H,16-18,28H2,1H3/t23-,24-,25-,26-,27-/m1/s1
InChIKey
DFPWFVXGRBQWGQ-RFNQJFSXSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
2
Molar refractivity
127.38
TPSA
92.4
LogP / Solubility
WLOGP
3.29
MLOGP
2.93
XLogP3
3
Consensus LogP
3.07
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.62
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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