CAS RN: 89019-07-8
8-ACETYL-7-METHOXYCOUMARIN
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS89019-07-8
- Purity/Analytical Methods: >99.0%
89019-07-8 / 8-acetyl-7-methoxychromen-2-one
Basic Information
CAS
89019-07-8
Multi CAS
No
Molecular Formula
C12H10O4
Molecular Weight
218.200000
Exact Mass
218.057909
InChI
InChI=1S/C12H10O4/c1-7(13)11-9(15-2)5-3-8-4-6-10(14)16-12(8)11/h3-6H,1-2H3
InChIKey
OTYBDEHZHXKGBO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
59.04
TPSA
56.51
LogP / Solubility
WLOGP
2
MLOGP
1.77
XLogP3
1.6
Consensus LogP
1.79
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately 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)
-2.63
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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