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CAS 72500-11-9 Methyl vanillate glucoside molecular structure lightbox
CAS RN: 72500-11-9

Methyl vanillate glucoside

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Batchno.20250814 5mg Out of stock Inquiry
  • Product code: starshine_CAS72500-11-9
  • Purity/Analytical Methods: >99.0%
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72500-11-9 / methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

Standard CAS: 72500-11-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
72500-11-9
Multi CAS
Yes
Molecular Formula
C15H20O9
Molecular Weight
344.310000
Exact Mass
344.110732
InChI
InChI=1S/C15H20O9/c1-21-9-5-7(14(20)22-2)3-4-8(9)23-15-13(19)12(18)11(17)10(6-16)24-15/h3-5,10-13,15-19H,6H2,1-2H3
InChIKey
INSAQPSCUXYJAY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
4
Molar refractivity
78.73
TPSA
134.91

LogP / Solubility

WLOGP
-1.34
MLOGP
-1.16
XLogP3
-1.2
Consensus LogP
-1.23
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.39
Class (SILICOS-IT)
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)
-5.77

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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