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CAS 85011-58-1 5-Methoxysuberenone molecular structure lightbox
CAS RN: 85011-58-1

5-Methoxysuberenone

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250627 1mg Out of stock 8-10 business days Inquiry
Batchno.20250430 5mg Out of stock Inquiry
  • Product code: starshine_CAS85011-58-1
  • Purity/Analytical Methods: >99.0%
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85011-58-1 / 5,7-dimethoxy-6-[(E)-3-oxobut-1-enyl]chromen-2-one

Standard CAS: 85011-58-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85011-58-1
Multi CAS
Yes
Molecular Formula
C15H14O5
Molecular Weight
274.270000
Exact Mass
274.084124
InChI
InChI=1S/C15H14O5/c1-9(16)4-5-10-12(18-2)8-13-11(15(10)19-3)6-7-14(17)20-13/h4-8H,1-3H3/b5-4+
InChIKey
NPJLGRLMKZVOED-SNAWJCMRSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
75.3
TPSA
65.74

LogP / Solubility

WLOGP
2.41
MLOGP
2.13
XLogP3
2
Consensus LogP
2.18
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly 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)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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