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CAS 95903-37-0 methyl 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate molecular structure lightbox
CAS RN: 95903-37-0

methyl 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251014 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS95903-37-0
  • Purity/Analytical Methods: >99.0%
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95903-37-0 / methyl 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate

Standard CAS: 95903-37-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
95903-37-0
Multi CAS
No
Molecular Formula
C13H12O5
Molecular Weight
248.230000
Exact Mass
248.068473
InChI
InChI=1S/C13H12O5/c1-7-9-4-3-8(14)5-11(9)18-13(16)10(7)6-12(15)17-2/h3-5,14H,6H2,1-2H3
InChIKey
CXVNWNKFVYXEHU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
64.61
TPSA
76.74

LogP / Solubility

WLOGP
1.52
MLOGP
1.35
XLogP3
1.3
Consensus LogP
1.39
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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