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CAS 10366-91-3 Benzoic acid, 2-(beta-D-glucopyranosyloxy)- molecular structure lightbox
CAS RN: 10366-91-3

Benzoic acid, 2-(beta-D-glucopyranosyloxy)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260215 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS10366-91-3
  • Purity/Analytical Methods: >99.0%
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10366-91-3 / 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid

Salicylic acid glucoside | RefChem:180922 | 2-(D-glucosyloxy)benzoic acid

Standard CAS: 10366-91-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10366-91-3
Multi CAS
Yes
Molecular Formula
C13H16O8
Molecular Weight
300.260000
Exact Mass
300.084517
SMILES
C1=CC=C(C(=C1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13?/m1/s1
InChIKey
TZPBMNKOLMSJPF-TWEVDUBQSA-N
Synonyms
Salicylic acid glucoside RefChem:180922 2-(D-glucosyloxy)benzoic acid Benzoic acid, 2-(beta-D-glucopyranosyloxy)- 2-(D-glucopyranosyloxy)benzoic acid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
5
Molar refractivity
67.8
TPSA
136.68

LogP / Solubility

WLOGP
-1.44
MLOGP
-1.25
XLogP3
-1.5
Consensus LogP
-1.4
Log S (ESOL)
-0.74
Class (ESOL)
Very soluble
Log S (Ali)
-0.99
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.9
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)
-5.57

Drug-likeness / Medicinal Chemistry

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

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