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CAS 68401-05-8 Kuwanon E molecular structure lightbox
CAS RN: 68401-05-8

Kuwanon E

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Batchno.20260524 5mg Out of stock Inquiry
  • Product code: starshine_CAS68401-05-8
  • Purity/Analytical Methods: >99.0%
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68401-05-8 / (2S)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one

Standard CAS: 68401-05-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
68401-05-8
Multi CAS
Yes
Molecular Formula
C25H28O6
Molecular Weight
424.500000
Exact Mass
424.188589
InChI
InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-16-9-18(20(28)12-19(16)27)23-13-22(30)25-21(29)10-17(26)11-24(25)31-23/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+/t23-/m0/s1
InChIKey
GJFHZVPRFLHEBR-KETROQBRSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
4
Molar refractivity
117.99
TPSA
107.22

LogP / Solubility

WLOGP
5.45
MLOGP
4.82
XLogP3
5.8
Consensus LogP
5.36
Log S (ESOL)
-5.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.66
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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