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CAS 96400-45-2 luteolin 7-diglucuronide molecular structure lightbox
CAS RN: 96400-45-2

luteolin 7-diglucuronide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250307 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS96400-45-2
  • Purity/Analytical Methods: >99.0%
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96400-45-2 / (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Standard CAS: 96400-45-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96400-45-2
Multi CAS
Yes
Molecular Formula
C27H26O18
Molecular Weight
638.500000
Exact Mass
638.111914
InChI
InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1
InChIKey
PBBVWJQPAZYQDB-DBFWEQBMSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
16
Fraction Csp3
0.37
Rotatable bonds
7
H-bond acceptors
16
H-bond donors
10
Molar refractivity
141.04
TPSA
303.57

LogP / Solubility

WLOGP
-2.24
MLOGP
-1.91
XLogP3
-0.6
Consensus LogP
-1.58
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.79
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)
-8.2

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
10

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