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CAS 454473-97-3 3,4-Dihydroxyallylbenzene 3,4-di-O-glucoside molecular structure lightbox
CAS RN: 454473-97-3

3,4-Dihydroxyallylbenzene 3,4-di-O-glucoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250227 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS454473-97-3
  • Purity/Analytical Methods: >99.0%
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454473-97-3 / (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-prop-2-enyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol

Standard CAS: 454473-97-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
454473-97-3
Multi CAS
Yes
Molecular Formula
C21H30O12
Molecular Weight
474.500000
Exact Mass
474.173726
InChI
InChI=1S/C21H30O12/c1-2-3-9-4-5-10(30-20-18(28)16(26)14(24)12(7-22)32-20)11(6-9)31-21-19(29)17(27)15(25)13(8-23)33-21/h2,4-6,12-29H,1,3,7-8H2/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1
InChIKey
SFQLDKSMEHBZRN-LWZURRPWSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
8
Molar refractivity
109.13
TPSA
198.76

LogP / Solubility

WLOGP
-3.23
MLOGP
-2.81
XLogP3
-1.3
Consensus LogP
-2.45
Log S (ESOL)
-0.35
Class (ESOL)
Very soluble
Log S (Ali)
-1.12
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.03
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.91

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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