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CAS 499-29-6 Butein 4′-glucoside molecular structure lightbox
CAS RN: 499-29-6

Butein 4′-glucoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260513 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS499-29-6
  • Purity/Analytical Methods: >99.0%
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499-29-6 / (E)-3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one

Standard CAS: 499-29-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
499-29-6
Multi CAS
Yes
Molecular Formula
C21H22O10
Molecular Weight
434.400000
Exact Mass
434.121297
InChI
InChI=1S/C21H22O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-11-3-4-12(15(25)8-11)13(23)5-1-10-2-6-14(24)16(26)7-10/h1-8,17-22,24-29H,9H2/b5-1+
InChIKey
QMVODIKHHIRSGI-ORCRQEGFSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
7
Molar refractivity
105.64
TPSA
177.14

LogP / Solubility

WLOGP
-0.12
MLOGP
-0.08
XLogP3
1
Consensus LogP
0.27
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly 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)
-5.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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