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CAS 3952-18-9 CUPRESSUFLAVONE TRIHYDRATE molecular structure lightbox
CAS RN: 3952-18-9

CUPRESSUFLAVONE TRIHYDRATE

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Batchno.20260627 1mg Out of stock Inquiry
  • Product code: starshine_CAS3952-18-9
  • Purity/Analytical Methods: >99.0%
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3952-18-9 / 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Standard CAS: 3952-18-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3952-18-9
Multi CAS
No
Molecular Formula
C30H18O10
Molecular Weight
538.500000
Exact Mass
538.089997
InChI
InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-12,31-36H
InChIKey
LADPNODMUXOPRG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
32
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
6
Molar refractivity
144.82
TPSA
181.8

LogP / Solubility

WLOGP
5.13
MLOGP
4.56
XLogP3
5
Consensus LogP
4.9
Log S (ESOL)
-6.81
Class (ESOL)
Insoluble
Log S (Ali)
-7.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.78
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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