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CAS 1157-39-7 4′,7-Dimethoxyisoflavone molecular structure lightbox
CAS RN: 1157-39-7

4′,7-Dimethoxyisoflavone

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260410 100mg / 200mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTD4389
  • Purity/Analytical Methods: >97.0%(GC)
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1157-39-7 / 7-methoxy-3-(4-methoxyphenyl)chromen-4-one

4',7-Dimethoxyisoflavone | 7,4'-Dimethoxyisoflavone | 4H-1-Benzopyran-4-one, 7-methoxy-3-(4-methoxyphenyl)-

Standard CAS: 1157-39-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1157-39-7
Multi CAS
Yes
Molecular Formula
C17H14O4
Molecular Weight
282.290000
Exact Mass
282.089209
SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC
InChI
InChI=1S/C17H14O4/c1-19-12-5-3-11(4-6-12)15-10-21-16-9-13(20-2)7-8-14(16)17(15)18/h3-10H,1-2H3
InChIKey
LPNBCGIVZXHHHO-UHFFFAOYSA-N
Synonyms
4',7-Dimethoxyisoflavone 7,4'-Dimethoxyisoflavone 4H-1-Benzopyran-4-one, 7-methoxy-3-(4-methoxyphenyl)- F5547DW3CO DTXSID90151171

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
81.02
TPSA
48.67

LogP / Solubility

WLOGP
3.48
MLOGP
3.07
XLogP3
3.1
Consensus LogP
3.22
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble

ADME

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

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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