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CAS 31049-08-8 Arthromerin B molecular structure lightbox
CAS RN: 31049-08-8

Arthromerin B

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260325 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS31049-08-8
  • Purity/Analytical Methods: >99.0%
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31049-08-8 / (2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

Standard CAS: 31049-08-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31049-08-8
Multi CAS
Yes
Molecular Formula
C21H22O11
Molecular Weight
450.400000
Exact Mass
450.116212
InChI
InChI=1S/C21H22O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-26,28-29H,7H2/t13-,15-,17+,18-,19-,20+,21+/m1/s1
InChIKey
VWBWQPAZMNABMR-UTZHSPHRSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
7
Molar refractivity
104.22
TPSA
186.37

LogP / Solubility

WLOGP
-0.7
MLOGP
-0.58
XLogP3
0.2
Consensus LogP
-0.36
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
Class (SILICOS-IT)
Moderately 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)
-5.96

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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