CAS RN: 564456-59-3
2,5-Dibutoxy-benzene-1,4-dicarbaldehyde
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS564456-59-3
- Purity/Analytical Methods: >99.0%
564456-59-3 / 2,5-dibutoxyterephthalaldehyde
Basic Information
CAS
564456-59-3
Multi CAS
No
Molecular Formula
C16H22O4
Molecular Weight
278.340000
Exact Mass
278.151809
InChI
InChI=1S/C16H22O4/c1-3-5-7-19-15-9-14(12-18)16(10-13(15)11-17)20-8-6-4-2/h9-12H,3-8H2,1-2H3
InChIKey
YVTRGUBFSLFACU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
10
H-bond acceptors
4
Molar refractivity
78.02
TPSA
52.6
LogP / Solubility
WLOGP
3.67
MLOGP
3.24
XLogP3
3.3
Consensus LogP
3.4
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.81
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
1.5
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