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CAS 549-32-6 REYNOUTRIN molecular structure lightbox
CAS RN: 549-32-6

REYNOUTRIN

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250222 100mg In stock Shanghai Inquiry
Batchno.20250918 10mg In stock Shanghai Inquiry
Batchno.20260610 1mg In stock Shanghai Inquiry
Batchno.20260523 25mg In stock Shanghai Inquiry
Batchno.20260629 50mg In stock Shanghai Inquiry
Batchno.20260411 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS549-32-6
  • Purity/Analytical Methods: >99.0%
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549-32-6 / 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one

Standard CAS: 549-32-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
549-32-6
Multi CAS
No
Molecular Formula
C20H18O11
Molecular Weight
434.300000
Exact Mass
434.084911
InChI
InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20+/m1/s1
InChIKey
PZZRDJXEMZMZFD-BWYUNELBSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
11
H-bond donors
7
Molar refractivity
102.97
TPSA
190.28

LogP / Solubility

WLOGP
0.1
MLOGP
0.12
XLogP3
0.4
Consensus LogP
0.21
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.93
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)
-5.3

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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