CAS RN: 922169-96-8
5,6-Desmethylenedioxy-5-methoxyaglalactone
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS922169-96-8
- Purity/Analytical Methods: >99.0%
922169-96-8 / 5,7-dimethoxy-3-(4-methoxyphenyl)-3H-2-benzofuran-1-one
Basic Information
CAS
922169-96-8
Multi CAS
No
Molecular Formula
C17H16O5
Molecular Weight
300.300000
Exact Mass
300.099774
InChI
InChI=1S/C17H16O5/c1-19-11-6-4-10(5-7-11)16-13-8-12(20-2)9-14(21-3)15(13)17(18)22-16/h4-9,16H,1-3H3
InChIKey
YNGUFTHOYVRQDO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
79.8
TPSA
53.99
LogP / Solubility
WLOGP
2.97
MLOGP
2.63
XLogP3
3
Consensus LogP
2.87
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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