CAS RN: 151903-52-5
2,5-bis(hexyloxy)terephthalaldehyde
Product Availability
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3 package records2 with current stock1 grade group
- Product code: LINB887105
151903-52-5 / 2,5-dihexoxyterephthalaldehyde
Basic Information
CAS
151903-52-5
Multi CAS
No
Molecular Formula
C20H30O4
Molecular Weight
334.400000
Exact Mass
334.214409
SMILES
CCCCCCOC1=CC(=C(C=C1C=O)OCCCCCC)C=O
InChI
InChI=1S/C20H30O4/c1-3-5-7-9-11-23-19-13-18(16-22)20(14-17(19)15-21)24-12-10-8-6-4-2/h13-16H,3-12H2,1-2H3
InChIKey
QNZNMVAGYIDUKL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
14
H-bond acceptors
4
Molar refractivity
96.49
TPSA
52.6
LogP / Solubility
WLOGP
5.23
MLOGP
4.62
XLogP3
5.5
Consensus LogP
5.12
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.85
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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