CAS RN: 167276-19-9
Quercetin dimer
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260112 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS167276-19-9
- Purity/Analytical Methods: >99.0%
167276-19-9 / 5a-(3,4-dihydroxyphenyl)-1,3,11a-trihydroxy-9-(3,5,7-trihydroxy-4-oxochromen-2-yl)chromeno[2,3-b][1,4]benzodioxin-12-one
Basic Information
CAS
167276-19-9
Multi CAS
No
Molecular Formula
C30H18O14
Molecular Weight
602.500000
Exact Mass
602.069655
SMILES
C1=CC2=C(C=C1C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)OC5(C(=O)C6=C(C=C(C=C6OC5(O2)C7=CC(=C(C=C7)O)O)O)O)O
InChI
InChI=1S/C30H18O14/c31-13-7-17(35)23-21(9-13)41-27(26(38)25(23)37)11-1-4-19-20(5-11)42-29(40)28(39)24-18(36)8-14(32)10-22(24)44-30(29,43-19)12-2-3-15(33)16(34)6-12/h1-10,31-36,38,40H
InChIKey
UCFHILKWDMUAPS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
28
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
14
H-bond donors
8
Molar refractivity
145.3
TPSA
236.81
LogP / Solubility
WLOGP
2.99
MLOGP
2.68
XLogP3
3.7
Consensus LogP
3.12
Log S (ESOL)
-5.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.3
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.27
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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