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CAS 35450-86-3 Lutonarin molecular structure lightbox
CAS RN: 35450-86-3

Lutonarin

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251008 1mg Out of stock Inquiry
Batchno.20250207 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS35450-86-3
  • Purity/Analytical Methods: >99.0%
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35450-86-3 / 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Standard CAS: 35450-86-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
35450-86-3
Multi CAS
Yes
Molecular Formula
C27H30O16
Molecular Weight
610.500000
Exact Mass
610.153385
InChI
InChI=1S/C27H30O16/c28-6-15-19(33)22(36)24(38)26(41-15)18-14(42-27-25(39)23(37)20(34)16(7-29)43-27)5-13-17(21(18)35)11(32)4-12(40-13)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
InChIKey
OQKYVRDRDIXQMK-KETMJRJWSA-N

Physical Properties

Melting Point
239 - 242 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
16
H-bond donors
11
Molar refractivity
140.03
TPSA
280.43

LogP / Solubility

WLOGP
-2.73
MLOGP
-2.35
XLogP3
-2
Consensus LogP
-2.36
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.08
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)
-8.38

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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