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CAS 53827-68-2 3-(beta-D-Glucopyranosyloxy)-2-hydroxybenzoic acid methyl ester molecular structure lightbox
CAS RN: 53827-68-2

3-(beta-D-Glucopyranosyloxy)-2-hydroxybenzoic acid methyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250612 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS53827-68-2
  • Purity/Analytical Methods: >99.0%
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53827-68-2 / methyl 2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

Standard CAS: 53827-68-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53827-68-2
Multi CAS
Yes
Molecular Formula
C14H18O9
Molecular Weight
330.290000
Exact Mass
330.095082
InChI
InChI=1S/C14H18O9/c1-21-13(20)6-3-2-4-7(9(6)16)22-14-12(19)11(18)10(17)8(5-15)23-14/h2-4,8,10-12,14-19H,5H2,1H3/t8-,10-,11+,12-,14-/m1/s1
InChIKey
VSTYNZNDJYVPKL-RRZLQCMWSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
5
Molar refractivity
73.84
TPSA
145.91

LogP / Solubility

WLOGP
-1.64
MLOGP
-1.43
XLogP3
-0.8
Consensus LogP
-1.29
Log S (ESOL)
-0.78
Class (ESOL)
Very soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.92
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5

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