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CAS 55366-56-8 hibifolin molecular structure lightbox
CAS RN: 55366-56-8

hibifolin

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9 package records7 with current stock3 grade groups
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  • Product code: starshine_CAS55366-56-8
  • Purity/Analytical Methods: >99.0%
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55366-56-8 / (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Standard CAS: 55366-56-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55366-56-8
Multi CAS
Yes
Molecular Formula
C21H18O14
Molecular Weight
494.400000
Exact Mass
494.069655
InChI
InChI=1S/C21H18O14/c22-6-2-1-5(3-7(6)23)16-13(28)11(26)10-8(24)4-9(25)17(18(10)33-16)34-21-15(30)12(27)14(29)19(35-21)20(31)32/h1-4,12,14-15,19,21-25,27-30H,(H,31,32)/t12-,14-,15+,19-,21+/m0/s1
InChIKey
KHVMAMXQPVHXTJ-ORYXKJSJSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
16
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
13
H-bond donors
9
Molar refractivity
111.19
TPSA
247.81

LogP / Solubility

WLOGP
-0.74
MLOGP
-0.62
XLogP3
0.3
Consensus LogP
-0.35
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.74
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)
-6.26

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
5.5

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