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CAS 6748-68-1 8-Acetyl-7-hydroxycouMarin molecular structure lightbox
CAS RN: 6748-68-1

8-Acetyl-7-hydroxycouMarin

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4 package records0 with current stock2 grade groups
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Batchno.20250903 1g Out of stock Inquiry
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  • Product code: LINA921549
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6748-68-1 / 8-acetyl-7-hydroxychromen-2-one

Standard CAS: 6748-68-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
6748-68-1
Multi CAS
No
Molecular Formula
C11H8O4
Molecular Weight
204.180000
Exact Mass
204.042259
InChI
InChI=1S/C11H8O4/c1-6(12)10-8(13)4-2-7-3-5-9(14)15-11(7)10/h2-5,13H,1H3
InChIKey
XWYMACPLPPQCHC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
54.15
TPSA
67.51

LogP / Solubility

WLOGP
1.7
MLOGP
1.5
XLogP3
1.8
Consensus LogP
1.67
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
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)
-2.76

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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