![CAS 63975-56-4 (-)-6-[(3,3-Dimethyloxiranyl)carbonyl]-7-methoxy-2H-1-benzopyran-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/63975-56-4.gif)
CAS RN: 63975-56-4
(-)-6-[(3,3-Dimethyloxiranyl)carbonyl]-7-methoxy-2H-1-benzopyran-2-one
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS63975-56-4
- Purity/Analytical Methods: >99.0%
63975-56-4 / 6-(3,3-dimethyloxirane-2-carbonyl)-7-methoxychromen-2-one
Basic Information
CAS
63975-56-4
Multi CAS
No
Molecular Formula
C15H14O5
Molecular Weight
274.270000
Exact Mass
274.084124
InChI
InChI=1S/C15H14O5/c1-15(2)14(20-15)13(17)9-6-8-4-5-12(16)19-10(8)7-11(9)18-3/h4-7,14H,1-3H3
InChIKey
VFKJAXDQCDDPCK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
72.32
TPSA
69.04
LogP / Solubility
WLOGP
2.16
MLOGP
1.91
XLogP3
1.9
Consensus LogP
1.99
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-2.86
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
2
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