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CAS 917813-54-8 1,7-Bis-(3,4-dimethoxy-phenyl)-5-hydroxy-hepta-1,4,6-trien-3-one molecular structure lightbox
CAS RN: 917813-54-8

1,7-Bis-(3,4-dimethoxy-phenyl)-5-hydroxy-hepta-1,4,6-trien-3-one

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251215 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS917813-54-8
  • Purity/Analytical Methods: >99.0%
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917813-54-8 / 1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one

Standard CAS: 917813-54-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
917813-54-8
Multi CAS
Yes
Molecular Formula
C23H24O6
Molecular Weight
396.400000
Exact Mass
396.157288
InChI
InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3
InChIKey
ZMGUKFHHNQMKJI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
1
Molar refractivity
112.88
TPSA
74.22

LogP / Solubility

WLOGP
4.46
MLOGP
3.95
XLogP3
4.6
Consensus LogP
4.34
Log S (ESOL)
-4.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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