CAS RN: 1609071-04-6
5,6-Bis((4-Methoxybenzyl)oxy)isobenzofuran-1,3-dione
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1609071-04-6
- Purity/Analytical Methods: >99.0%
1609071-04-6 / 5,6-bis[(4-methoxyphenyl)methoxy]-2-benzofuran-1,3-dione
Basic Information
CAS
1609071-04-6
Multi CAS
No
Molecular Formula
C24H20O7
Molecular Weight
420.400000
Exact Mass
420.120903
SMILES
COC1=CC=C(C=C1)COC2=C(C=C3C(=C2)C(=O)OC3=O)OCC4=CC=C(C=C4)OC
InChI
InChI=1S/C24H20O7/c1-27-17-7-3-15(4-8-17)13-29-21-11-19-20(24(26)31-23(19)25)12-22(21)30-14-16-5-9-18(28-2)10-6-16/h3-12H,13-14H2,1-2H3
InChIKey
BLMQFZDSZGKYFR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.17
Rotatable bonds
8
H-bond acceptors
7
Molar refractivity
110.84
TPSA
80.29
LogP / Solubility
WLOGP
4.17
MLOGP
3.7
XLogP3
4.2
Consensus LogP
4.02
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.82
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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