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CAS 29125-80-2 QUERCETIN DIHYDRATE(RG) molecular structure lightbox
CAS RN: 29125-80-2

QUERCETIN DIHYDRATE(RG)

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  • Product code: starshine_CAS29125-80-2
  • Purity/Analytical Methods: >99.0%
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29125-80-2 / 5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Standard CAS: 29125-80-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
29125-80-2
Multi CAS
Yes
Molecular Formula
C27H30O17
Molecular Weight
626.500000
Exact Mass
626.148299
InChI
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1
InChIKey
RPVIQWDFJPYNJM-DEFKTLOSSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
17
H-bond donors
11
Molar refractivity
141.7
TPSA
289.66

LogP / Solubility

WLOGP
-3.07
MLOGP
-2.65
XLogP3
-1.4
Consensus LogP
-2.37
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.03
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)
-8.72

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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