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CAS 125288-25-7 2,4,6-Trimethoxyphel 1-O-beta-D-glucopyraside molecular structure lightbox
CAS RN: 125288-25-7

2,4,6-Trimethoxyphel 1-O-beta-D-glucopyraside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250113 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS125288-25-7
  • Purity/Analytical Methods: >99.0%
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125288-25-7 / (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2,4,6-trimethoxyphenoxy)oxane-3,4,5-triol

Standard CAS: 125288-25-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125288-25-7
Multi CAS
No
Molecular Formula
C15H22O9
Molecular Weight
346.330000
Exact Mass
346.126382
SMILES
COC1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC
InChI
InChI=1S/C15H22O9/c1-20-7-4-8(21-2)14(9(5-7)22-3)24-15-13(19)12(18)11(17)10(6-16)23-15/h4-5,10-13,15-19H,6H2,1-3H3/t10-,11-,12+,13-,15+/m1/s1
InChIKey
YBNSHGZGFVJIGM-VVSAWPALSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
4
Molar refractivity
80.49
TPSA
127.07

LogP / Solubility

WLOGP
-1.11
MLOGP
-0.96
XLogP3
-1.1
Consensus LogP
-1.06
Log S (ESOL)
-1.08
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.71
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)
-5.62

Drug-likeness / Medicinal Chemistry

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

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