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CAS 28279-72-3 Baicalein 6-O-glucoside molecular structure lightbox
CAS RN: 28279-72-3

Baicalein 6-O-glucoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250827 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS28279-72-3
  • Purity/Analytical Methods: >99.0%
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28279-72-3 / 5,7-dihydroxy-2-phenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Standard CAS: 28279-72-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
28279-72-3
Multi CAS
No
Molecular Formula
C21H20O10
Molecular Weight
432.400000
Exact Mass
432.105647
SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C21H20O10/c22-8-14-16(25)18(27)19(28)21(30-14)31-20-11(24)7-13-15(17(20)26)10(23)6-12(29-13)9-4-2-1-3-5-9/h1-7,14,16,18-19,21-22,24-28H,8H2/t14-,16-,18+,19-,21+/m1/s1
InChIKey
WTYYPLMAODUDGW-QOUKUZOOSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
6
Molar refractivity
105.64
TPSA
170.05

LogP / Solubility

WLOGP
0.05
MLOGP
0.07
XLogP3
0.9
Consensus LogP
0.34
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.99
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)
-5.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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