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CAS 5088-75-5 neoliquiritin molecular structure lightbox
CAS RN: 5088-75-5

neoliquiritin

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Batchno.20250719 5mg Out of stock Inquiry
  • Product code: starshine_CAS5088-75-5
  • Purity/Analytical Methods: >99.0%
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5088-75-5 / (2S)-7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one

Standard CAS: 5088-75-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5088-75-5
Multi CAS
Yes
Molecular Formula
C21H22O9
Molecular Weight
418.400000
Exact Mass
418.126382
InChI
InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1
InChIKey
HJBUYKZTEBZNSH-ZRWXNEIDSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
5
Molar refractivity
101.26
TPSA
145.91

LogP / Solubility

WLOGP
0.28
MLOGP
0.27
XLogP3
0.4
Consensus LogP
0.32
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly 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)
-5.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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