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CAS 25166-14-7 2,3-Dehydrosilybin A molecular structure lightbox
CAS RN: 25166-14-7

2,3-Dehydrosilybin A

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250625 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS25166-14-7
  • Purity/Analytical Methods: >99.0%
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25166-14-7 / 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one

Standard CAS: 25166-14-7 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
25166-14-7
Multi CAS
No
Molecular Formula
C25H20O10
Molecular Weight
480.400000
Exact Mass
480.105647
SMILES
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
InChI
InChI=1S/C25H20O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,24,26-29,31H,10H2,1H3
InChIKey
BVKQRAYKLBRNIK-UHFFFAOYSA-N

Physical Properties

Melting Point
254 - 255 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
22
Fraction Csp3
0.16
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
5
Molar refractivity
122.44
TPSA
159.05

LogP / Solubility

WLOGP
3.16
MLOGP
2.82
XLogP3
3.1
Consensus LogP
3.03
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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